Natural products are considered an essential source of chemical compounds with relevant biological activities. Important antibiotics, anti-virals, and anticancer agents within healthcare facilities have been isolated from them. In recent decades, the study of alkaloids and the modulation of the immune response has aroused interest. The survey of SAR alkaloids with immunomodulatory effects is of great importance since structural modifications impact the effectiveness of the immunomodulatory activity, thus promoting the rational design of more effective and specific drugs. This review exhibits the main alkaloids with an immunomodulatory effect and their relationship with SAR studies, particularly in activating leukocytes and secretion of molecules with critical inflammatory activities such as cytokines, chemokines, and nitric oxide. These studies optimize the properties of alkaloids and allow a deeper understanding of the mechanisms of action at a molecular level, which is fundamental for the innovation of immunological therapies.

Gap junctions (GJs) made of connexin-43 (Cx43) are important for the conduction of electrical impulses in the heart. Modulation of Cx43 activity may be useful in the treatment of cardiac arrhythmias and other dysfunctions. Search of novel GJ modulating agents using molecular docking approach allows to predict the binding affinities that often significantly differ from experimentally estimated their potencies. The objective of this study was to demonstrate that Quantitative Structure-Activity Relationship (QSAR) model could be used for more precise identification of potent Cx43 GJ inhibitors. Using the QSAR model and molecular docking, we evaluated the known Cx43 GJ inhibitors, suggested a new one, and tested it experimentally. Our QSAR model predicted the concentrations required to produce 50% of the maximal effect (IC50) for each of these compounds and estimated the correlation between predicted and experimental IC50ies (pIC50 and eIC50). This led to suggestion of monocyclic monoterpene d-limonene as putative Cx43 inhibitor with pIC50 = 1.07. In turn, dual whole-cell patch-clamp measurements provided eIC50=1.41. The pIC50ies of d-limonene and other Cx43 GJ inhibitors examined by our QSAR model well correlated with their eIC50ies (R = 0.88) in contrast to pIC50s obtained from molecular docking (R = 0.42). However, the molecular docking suggested that inhibitor potency may depend on their docking sites on Cx43.

The dielectric constant (ε) reflects the ability of a material to align and orient electrical dipoles within its structure in response to an externally applied electric field; the greater the polarizability of molecules, the greater the value of dielectric constant. In this study a data set of 86 polymers was investigated to develop a structure-property quantitative relations (QSPR) model to predict the dielectric constant in polymers. An initial set of 1273 descriptors was used to select a best set of descriptors and to construct two machine learning models with Gradient Boosting Regressor (GB_A and GB_B). The best performing model (GB_A) with 8 descriptors, exhibited a performance of (R2train) = 0.938 and (R2test) = 0.802. The models were internally validated by 5 folds cross-validation, demonstrating robustness. Additionally, using the Accumulative Local Effect (ALE) technique, we analyzed the relationship between the 8 descriptors involved and the impact of these descriptors to dielectric constant of polymers.

Background: Targeting Hepatitis B virus (HBV) infection in human is crucial due to its adverse. Herbal medicine has long been significant in this regard, with flavonoids demonstrating promising results. Hence, establishing a way of identifying flavonoids with anti-HBV activities is the aim of the present study. Methods: Flavonoid structures with anti-HBV activities were retrieved. A flavonol-based pharmacophore model was established using LigandScout v4.4. Screening was performed using the PharmIt server. A QSAR equation was developed and validated with independent sets of compounds. Applicability domain (AD) was defined using Euclidean distance calculations for model validation. Results: The best model, consisting of 57 features was generated. HTS using the flavonol-based model resulted in 509 unique hits. The model's sensitivity and specificity were 71% and 100%, respectively. The QSAR model with two predictors, x4a and qed, exhibited strong predictive performance with an adjusted-R² value of 0.85 and 0.90 of Q2. Conclusion: The QSAR model has been validated with two separate chemical sets, guaranteeing the model's reproducibility and usefulness for other flavonols by utilizing the predictive characteristics of X4A and qed. These results provide new possibilities for discovering future anti-HBV drugs by integrating modeling and experimental research.

In this study, a simple machine learning-based quantitative structure-activity relationship (QSAR) model was developed to predict the inhibitory potency (pIC50 values) of FLT3 tyrosine kinase inhibitors, pivotal in treating Acute Myeloid Leukemia (AML). Distinctively, our model leverages an extensive and diverse dataset, 14 times larger than those employed in prior studies within this field, enabling an unparalleled scope of compound analysis. This vast dataset, combined with further exploration of molecular descriptors, enabled predictions of extraordinary precision, covering a broader spectrum of FLT3 inhibitors than was previously possible. The Random Forest Regressor (RFR) algorithm, selected for its superior predictive performance, was trained with 1080 inputs and validated through comprehensive external and internal methods. It achieved an remarkable coefficient of determination (R^2) of 0.941 and a standard deviation of 0.235 on a test set of 270 compounds, highlighting the efficacy of model in predicting FLT3 inhibitory activity. Key molecular descriptors were identified, enhancing our understanding of structural requirements for inhibitor potency. Additionally, we developed a user-friendly computational tool that enables the rapid prediction of pIC50 values. Utilizing this tool, potential FLT3 inhibitors were identified through ligand-based virtual screening. This study represents a major advancement in FLT3 inhibitor discovery by utilizing a simple QSAR-machine learning model. It enables more efficient and precise identification of potential drug candidates at an early stage, promising a faster development of targeted therapies and streamlining the ligand-based drug design process.

Choline kinase inhibitors are an important class of cytotoxic compounds useful for the treatment of different forms of cancer since aberrant choline metabolism is a feature of neoplastic cells. Here we present the characterization and the structure activity relationship of a series of non-symmetrical choline kinase inhibitors characterized by a 3-aminophenol moiety, bound to 4-(dimethylamino)- or 4-(pyrrolidin-1-yl)pyridinium cationic heads through several linkers. These derivatives were evaluated both for their inhibitory activity on the enzyme and for their antiproliferative activity in a panel of six human tumor cell lines. The compounds with the best inhibitory results were those connected to the linker by the N-atom (4a-h) and these results are supported by docking studies. The compounds with the best antiproliferative results were those connected to the linker by the O-atom (3a-h). On the other hand, as was predictable in both families, the inhibitory effect on the enzyme is greater the shorter the length of the linker, while in tumor cells, lipophilicity and choline uptake inhibition could play a decisive role. Interestingly compounds 3c and 4f, selected for both their ability to inhibit the enzyme and good antiproliferative activity, are endowed with a low toxicity in non-tumoral cells (e.g human peripheral lymphocytes) respect to cancer cells. These compounds were also able to induce to induce apoptosis in Jurkat leukemic cells without causing significative variations of cell cycle. It is worth to mention that these derivatives, beside their inhibitory effect on choline kinase, displayed a modest ability to inhibit choline uptake thus suggesting that this mechanism may also contribute to the observed cytotoxicity.

Terpenoids, including monoterpenoids (C₁₀), norisoprenoids (C₁₃) and sesquiterpenoids (C₁₅), constitute a large group of plant-derived naturally occurring secondary metabolites which chemical structure is highly diverse. A quantitative structure-activity relationship (QSAR) model to predict the terpenoids toxicity and to evaluate the influences of their chemical structure, was developed in this study, by assessing the toxicity of 27 terpenoid standards using Gram-negative bioluminescent Vibrio fischeri, in real time. Under the test conditions, at concentration of 1 µM, the terpenoids showed a toxicity level lower than five %, with exception of geraniol, citral, (S)-citronellal, geranic acid, (±)-α-terpinyl acetate and geranyl acetone. Moreover, the standards tested displayed a toxicity level higher than 30 % at concentration of 50 to 100 µM, with the exception of (+)-valencene, eucalyptol, (+)-borneol, guaiazulene, β-caryophellene and linalool oxide. Regarding the functional group, the terpenoids toxicity was observed in the following order: alcohol > aldehyde ~ ketone > ester > hydrocarbons. CODESSA software was employed to develop the QSAR models based on the correlation of terpenoids toxicity and a pool of descriptors related to each chemical structure. The QSAR models, based on t-test values, showed that terpenoids toxicity was mainly attributed to geometric (e.g., asphericity) and electronic (e.g., max partial charge for a C atom [Zefirov's PC]) descriptors. Statistically, the most significant overall correlation was the four-parameter equation with training and test coefficient correlation higher than 0.810 and 0.535, respectively, and square coefficient of cross-validation (Q²) higher than 0.689. According to the obtained data, the QSAR models are a suitable and a rapid tool to predict the terpenoids toxicity in a diversity of food products.

Acquired Immunodeficiency Syndrome (AIDS) which is chiefly originated by a retrovirus named Human Immunodeficiency Virus (HIV), has influenced about 70 million populations worldwide. Even though several advancements have been invented in the field of antiretroviral combination therapy, still HIV has become the dominant reason for death in South Africa, for example. The current antiretroviral therapies have achieved success in providing instant HIV suppression but with countless undesirable adverse effects. In the present day, the biodiversity of the plant kingdom is being explored by several researchers for the discovery of potent anti-HIV drugs with different mechanisms of action. The primary challenge is to afford a treatment that is free from any sort of risk of drug resistance and serious side effects. Hence, there is a strong demand to evaluate the drugs obtained from natural plants as well as the synthetic derivatives that have been derived from the natural compounds by various chemical reactions. Several plants such as Andrographis paniculata, Dioscorea bulbifera, Aegle marmelos, Wistaria floribunda, Lindera chunii, Xanthoceras sorbifolia and others have displayed significant anti-HIV activity showing more potent anti-HIV activity along with their structures, SARs & important key findings.

(-)-Zeylenone is a promising cytotoxic agent，which is a natural product isolated from Uvaria grandiflora Roxb. Though substantial antitumor mechanism has been researched , little has focused on its enantiomer (+)-Zeylenone.This article will try to find a gram scale synthesis method of (+)-Zeylenone and explain the structure-activity relationship of this kind of compound. Total synthesis of (+)-zeylenone was completed in 13 steps with quinic acid as starting material in 8.8% overall yield. The highlight of the route was the control of the three carbon’s chirality by clever use of single step dihydroxylation under the direction of the key C-3 chirality. In addition, zeylenone derivatives were designed and synthesized and their antitumor activity were evaluated against three human cancer cell lines using the CCK8 assay. Structure-activity relationship suggested compounds with both two absolute configurations exhibited good activity. Besides, hydroxyls at C-1/2 position were crucial for the activity and esterification of C-1 hydroxyl with large groups made the activity disappeared. Hydroxyl at C-3 position was also important as proper ester substituent could increase the potency.

Quantitative structure-activity relationship (QSAR) model is adopted to study the relationship between the chemical and physical properties of various substances and the structure. Through QSAR studies, the internal relationship between the invisible structure and the activity can be obtained. In this paper, a novel chaos-enhanced accelerate particle swarm algorithm (CAPSO) is proposed, which is used to molecular descriptors screening and optimization of the weights of back propagation artificial neural network (BP ANN). Then, the QSAR model based on CAPSO and BP ANN is put forward, hereinafter referred to as CAPSO BP ANN model. The prediction experiment showed that the CAPSO algorithm is a reliable method for screening molecular descriptors and the five molecular descriptors obtained by CAPSO algorithm could well characterize the molecular structure of each compound in pKa prediction. The experimental results also showed the CAPSO BP ANN model has a good performance in predicting the pKa values of various compounds, the absolute mean relative error, root mean square error, and square correlation coefficient are respectively 0.5364, 0.0632, and 0.9438, indicating the higher prediction accuracy and correlation. The proposed hybrid intelligent model can be applied in all kinds of engineering design, prediction of physical and chemical properties and intelligent calculation.

Pharmacophores are an established concept for the modelling of ligand-receptor interactions based on the abstract representations of stereoelectronic molecular features. They became widely popular as filters for the fast virtual screening of large compound libraries. Until today a lot of effort has been put into the development of sophisticated algorithms and strategies to increase the computational efficiency of the screening process. However, hardly any focus was put on the development of automated procedures that optimise pharmacophores towards higher discriminatory power, which until today still has to be done manually by a human expert. In the age of machine learning, the researcher has become the decision-maker at the top level, outsourcing analysis tasks and recurrent work to advanced algorithms and automation workflows. Here we propose an algorithm for the automated selection of features driving pharmacophore model quality using SAR information extracted from validated QPhAR models. By integrating the developed method into an end-to-end workflow, we present a fully automated method that is able to derive best-quality pharmacophores from a given input dataset. Finally, we show how the QPhAR-generated models can be used to guide the researcher with insights regarding (un-)favourable interactions for compounds of interest.

The increasing demand for higher power in rocket launchers is driving the development of higher power nozzles, achieved essentially by increasing the expansion ratio. However, this can lead to flow separation and resulting unsteady, asymmetrical forces, called side loads, which can limit the life of both the nozzle itself and other engine components. If this problem can be overcome, engine performance can be significantly increased. Therefore, various separation control methods have been proposed, but none have been fully implemented to date due to the uncertainties associated with modeling and predicting the flow phenomena. A numerical study of high area ratio rocket engine is presented to analyze the aeroelastic performance of the structure under the condition of flow separation. The finite volume method, the 2nd order upwind scheme and the extended wall function are used to analyze the flow inside the rocket nozzle and the transition of the Free Shock Separation (FSS) to Restricted Shock Separation (RSS) separation pattern ) to be discussed in detail. Since the location of the flow separation point depends heavily on the flow.

Pea shoots is a popular vegetable in certain regions of the world due to their unique taste and abundance of health-promoting phytochemicals. The perishable nature and susceptibility of root rot of pea shoots necessitate a new soilless production system located close to the market. This study compared the growth of pea shoots using various cultivation methods in LED plant factory. The results showed that early topping (4 days after transplanting, ET) promoted early harvest compared to later topping (20 days after transplanting, LT) and increased the number of harvested shoots by extending the harvest time to 2.8 times, ultimately resulting in a substantial yield improvement. Moreover, the yield of ET with lower planting density (72 plants m-2, ET-LD) was 8.7% higher than ET with higher planting density (126 plants m-2, ET-HD). Particularly, the average fresh weight of individual pea shoots under ET-LD exceeded that of ET-HD by 48.9%. It is advisable to consider adopting ET-LD for the cultivation of pea shoots in LED plant factory. Based on ET-LD, the yield, nutritional quality, and light use efficiency of pea shoots were further explored at different stages under three levels of light intensity (50, 100, 150 μmol m-2 s-1). Contrasted against the light intensity of 50 μmol m-2 s-1, the average fresh weight per pea shoots, number of harvested, and total fresh yield under light intensity of 150 μmol m-2 s-1 treatment increased by 60.2%, 62.8%, and 165.1%, respectively. Meanwhile, the fresh weight per pea shoots, photosynthetic capacity, soluble sugar and vitamin C levels in leaves, as well as light use efficiency and photon yield, initially increased and then decreased with the extension of the planting period. Among these, soluble sugar, LUE, and PY started to decrease after reaching the maximum value at 60-70 days after transplanting. In conclusion, light intensity of 150 μmol m-2 s-1 with a photoperiod of 16 h d-1 using LEDs, combined with early topping within a planting period of 60-70 days, proves to be suitable for the hydroponic production of pea shoots in LED plant factory.

A common task in the immunodetection of structurally close compounds is to analyze the selectivity of immune recognition: it is required to understand the regularities of immune recognition and to elucidate the basic structural elements which provide it. Triazines are compounds of particular interest for such a research due to their high variability and the necessity of their monitoring to provide safety of agricultural products and foodstuffs. We evaluated the binding of 20 triazines with polyclonal (pAb) and monoclonal (mAb) antibodies obtained using atrazine as the immunogenic hapten. A total of >3000 descriptors was used in QSAR analysis of binding activities (pIC50). Comparison of the two enzyme immunoassay systems showed that the system with pAb is much easier to describe using 2D QSAR methodology, while the system with mAb can be described using the 3D QSAR COMFA. Thus, for the 3D QSAR model of the polyclonal antibodies, the main statistical parameter q² (‘leave-many-out’) is equal 0.498, and for monoclonal antibodies q² is equal 0.566. Obviously, in the case of pAb, we deal with several targets, while in the case of mAb the target is one, and therefore it is easier to describe it using specific fields of molecular interactions distributed in space.

(1) Background: Double-strand breaks (DSBs) in a single nucleus are usually measured using the sperm chromatin structure assay (SCSA), sperm chromatin dispersion (SCD) test, and comet assay (CA). We developed mono-dimensional single-cell pulsed-field gel electrophoresis (1D-SCPFGE) and angle-modulated two-dimensional single-cell pulsed-field gel electrophoresis (2D-SCPFGE) to observe DNA fragmentation in separated motile sperm. (2) Methods: We set up comparative standards, calibration curves, the required sensitivity, and eligibility criteria for test sperm to validate their measurement principles. (3) Results: We revealed that the conventional methods overlooked the interference of nucleoproteins in their measurements. In-gel proteolysis improves the measurement accuracies of 1D- and 2D-SCPFGE. We recommend using naked DNA for comparative standards and test specimens. Moreover, we have observed several dysfunctions that may induce DNA damage in the separated motile sperm. Overall, our discussion highlights the need to revisit the conventional univariable analyses based on the SCSA, SCD test, and CA. (4) Conclusions: Human infertility is a complex syndrome, and the aim of quality control in intracytoplasmic sperm injection is to identify the underlying dysfunctions remaining in the separated motile sperm that render them ineligible for injection. Well-designed, multivariable analyses with special consideration to confounding factors are necessary in future cohort studies.

The prevalence of sexual harassment and abuse in school sport, specifically from coaches to their athletes remains a concerning and pervasive issue. In an attempt to better understand and prevent specific coach-behaviours associated with such sexual misconduct, researchers have developed the Sexual Violence Questionaire in Sport. While the reliability of this measurement tool has been tested in anglo-saxon cultural contexts, it is not known whether the questionnaire is applicable to other cultural contexts. A sample of 146 (52 female, 94 male) Bachelor students from a university in the Basque Country participated in this cross cross-sectional study. The questionnaire was administered twice over a two-week period to assess test-retest reliability. The internal consistency of the Sexual Violence Questionaire in Sport was high, with Cronbach's alpha values of 0.891 for perceptions and 0.813 for experiences across all participants. Gender-specific analysis showed similar reliability, with females having slightly lower alpha values for perceptions. Significant differences between test and retest were found (10 from perceptions 2 from experiences). However, Cohen’s Kappa analysis showed significant agreement across all items. In conclusion, the study highlights the questionnaire’s overall reliability and suggests its effectiveness as a tool for measuring sexual violence in sports within the Spanish context. Nonetheless, the findings of this study underscore the need for further research to enhance the instrument's stability and to better understand gender differences in perceptions and experiences of sexual violence in sports contexts.

Quadruplex-interactive small molecules have a wide potential application, not only as drugs but also as sensors of quadruplexes structures. The purpose of this work is the synthesis of analogues of the bis-methylquinolinium-pyridine-2,6-dicarboxamide G4 ligand 360A, to identify relevant structure-activity relationships to apply to the design of other G4-interactive small molecules bearing bis-quinoline or bis-isoquinoline moieties. Thermal denaturation experiments revealed that non-methylated derivatives with a relative 1,4 position between the amide linker and the nitrogen of the quinoline ring are moderate G4 stabilizers, with a preference for the hybrid h-Telo G4. Insertion of a positive charge upon methylation of quinoline/isoquinoline nitrogen increases compounds capacity to selectively stabilize G4s compared to duplex DNA, with a preference for parallel structures. Among these, compounds having a relative 1,3-position between the charged methylquinolinium/isoquinolinium nitrogen and the amide linker are the best G4 stabilizers. More interestingly, these ligands showed different capacities to selectively block DNA polymer-ization in a PCR-stop assay and to induce G4 conformation switches of hybrid h-Telo G4. Mo-lecular dynamic simulations with the parallel k-RAS G4 structure showed that the relative spatial orientation of the two methylated quinoline/isoquinoline rings determines the ligands mode and strength of binding to G4s.

Hyperactivation of Janus kinase (JAK)/signal transducer and activator of transcription 3 (STAT3) signaling is an attractive therapeutic target for tumor therapy. Herein, forty-eight novel meridianin derivatives were designed and synthesized, and their anti-tumor activity were evaluated in vitro both for activity optimization and structure-activity relationship (SAR) study. The results indicated that most derivatives exhibited significantly improved anti-tumor activity, especially for compound 6e. The compound 6e contains an isothiouronium linked by an alkyl chain consisting of 6 carbon atoms with IC50 ranging from 1.11 to 2.80 μM on various cancer cell lines. Consistently, 6e dose dependently induced the apoptosis of A549 and DU145 cells, in which STAT3 are constitutively active. Western blotting assays indicated that the phosphorylation levels of JAK1, JAK2 and STAT3 were inhibited by 6e at 5 μM without significant change in total STAT3 level. Moreover, 6e also suppressed the expressions of STAT3 downstream genes, including c-Myc, Cyclin D1 and Bcl-XL at 10 μM. An additional in vivo study revealed that 6e at the dose of 10 mg/kg could potently inhibit the DU145 xenograft tumor without obvious body-weight loss. These results clearly indicate that 6e could be a potential anti-tumor agent by targeting JAK/STAT3 signaling pathway.

The Urban heat island (UHI) effect has evolved into one of the key environmental problems affecting urban ecological environment and sustainable development. Based on 52 Urban Thermal Heat spots (UTHSs) with significant differences between land use structure and UGI spatial layout within the influence range of UHI in Shanghai, Landsat-8/9 satellite images were used to construct a high-dimensional data set reflecting the impact of built environment components on urban thermal environment. Descriptive statistical analysis was used to analyze the spatial difference qualitatively. Using stepwise regression model and partial least square regression (PLSR) model, the complex response relationship between UGI pattern differentiation and urban thermal environment in three spatial stratification ranges of UTHSs was quantitatively analyzed. Overall, the statistical explanatory power of the partial least square regression PLSR model is due to the stepwise regression model. The PLSR model points out that moderately increasing the average building height, CA, PLAND, LSI and LPI play a positive role in inhibiting/slowing down the growth of LST (land surface temperature), and the cooling effect of index weights decreases in order. However, the interaction effects of CA×Cohesion×AI×LPI and PLAND×CA×Cohesion×AI×LPI exert relatively small weight on the cooling effect, and according to the results, suggestions such as UGI structure and urban construction layout optimization can effectively alleviate the urban heat island effect are proposed.

The aim of this study is to investigate and determine the key factors guiding customer attitudes towards social media influencers, and on that base to explore their effects on purchase intentions towards advertised products or services. A total of 376 fulfilled questionnaires from an online survey were analysed. The main characteristics of digital influencers’ behaviour, affecting consumer perceptions have been systematized and categorized through a combination of both traditional and advanced data analysis methods. Structural Equation Modelling (SEM), machine learning and multi-criteria decision-making (MCDM) methods were selected to uncover the hidden dependencies between variables from the perspective of social media users. The developed models elucidate the underlying relationships that shape the acceptance mechanism of influencers’ messages. The results obtained provide specific recommendations for stakeholders across the social media marketing value chain. Marketers can make informed decisions and optimize influencer marketing strategies to enhance user experience and increase conversion rates. Working collaboratively, marketers and influencers can create impactful and successful marketing campaigns that resonate with the target audience and drive meaningful results. Customers benefit from more tailored and engaging influencer content that aligns with their interests and preferences, fostering a stronger connection with brands and potentially affecting their purchase decisions. As the perception of customer satisfaction is individual and evolving process, stakeholders should organize regular evaluations of influencer marketing data and explore the possibilities to ensure continuous improvement of this e-marketing channel.

This study provides a comprehensive analysis of the conformational dynamics of pseudo-endocannabinoid receptors (p-CBRs) CB₁ and CB₂ in response to ligand binding. The ligands studied include N-arachidonoyl dopamine (NADA), Cannabidiol (CBD), known agonists (FUB-MDMB and E3R), and inverse agonists (Taranabant and AM630). Using homology models based on crystal structures (PDB ID: 5U09 for CB₁ and 5ZTY for CB₂), molecular docking, and molecular dynamics (MD) simulations, the research validates the structural integrity and dynamic behaviours of these pseudo-receptors. Induced-fit docking revealed NADA as having the highest binding affinity for both receptors, with docking scores of −13.92 kcal/mol for CB₁ and −13.32 kcal/mol for CB₂, facilitated by key hydrogen bond interactions. MD simulations over 250 ns at ~298 K showed successful equilibration, indicating the most stable interaction for NADA, thereby further validating the models. CB₁ and CB₂ exhibited distinct conformational responses to ligands, with Cα RMSD and Cα RMSF analyses suggesting a more rigid binding pocket for CB₁ and a flexible binding pocket for CB₂. These findings highlight the significance of receptor behaviour and dynamics in the development of cannabinoid-based therapeutics, supporting the potential of CBD and NADA as modulators for CB₁ and CB₂, respectively.

The relationship between the structure characteristics and performances of coal based hydrogenation isomeric base oil (CTL) and metallocene catalyzed coal based polyalphaolefin (mPAO) base oil was clarified here. CTL and mPAO were compared with typical petroleum based and natural gas based commercial API Class III and IV base oils. Pressurized differential scanning calorimetry (PDSC), Rotary Bomb Oxidation Test (RBOT) and four-balls friction tester were used to evaluate the oxidation stability and lubrication performance of base oils under different working conditions. The sensitivity of different base oils to typical antioxidants and extreme pressure antiwear agents was compared. Specially, the composition and structure of CTL base oil are obviously different from GTL and mineral base oil. The coal-based CTL and mPAO base oils exhibit commendable viscosity-temperature properties, characteristics, coupled with low-temperature fluidity, fire safety, and minimal evaporation loss. The lubricating properties, oxidation stability and the sensitivity to extreme pressure antiwear agents of CTL are close to those of similar base oils. But the sensitivity of CTL to typical antioxidants is relatively poor. Besides, compared with commercial PAO base oil, mPAO has lower isomerization degree and fewer isomerization types. The oxidation stability and sensitivity to typical antioxidants of mPAO base oil are comparable with those of commercial PAO base oil, while its lubrication performance and sensitivity to typical extreme pressure antiwear agents are significantly better than those of commercial PAO base oil.

MicroRNAs (miRNA) exert regulatory actions via base-pairing with their binding sites on target mRNAs. Cooperative-binding, i.e., synergism, among binding sites on a mRNA is biochemically well-characterized. We studied whether this synergism is reflected in global relationship between miRNA-mediated regulatory activity and miRNA-binding-site count on the target mRNAs, i.e., leading to a non-linear relationship between the two. Recently, using our own and public datasets, we have enquired into miRNA regulatory actions: first, we analyzed the power-law distribution pattern of miRNA binding sites; second, strikingly, mRNAs for core miRNA regulatory apparatus proteins have extra-ordinarily high binding site counts, forming self-feedback-control loops; third, we revealed that tumor suppressor mRNAs generally have more sites than oncogene mRNAs; and fourth, we characterized enrichment of miRNA target mRNAs in translationally less-active polysomes relative to more-active polysomes. In these four studies, obvious correlation was observed qualitatively between the extent to which a mRNA is miRNA-regulated and its binding sites count. This paper summarizes the used datasets. We also re-analyzed the correlation by comparative linear and non-linear regression analyses. The results support a non-linear, instead of linear, relationship between the two parameters, conceivably a transcriptome-level reflection of cooperative-binding/synergism among miRNA binding sites on a target mRNA.

Antimicrobial resistance is an increasing problem for the global public health. One of the strategies to combat this issue is the synthesis of novel antimicrobials through rational drug design based on extensive structure-activity relationship studies. The thiazole nucleus is a prominent feature in the structure of many authorized antimicrobials, being clubbed with different heterocycles. The purpose of this review is to study the structure-activity relationship in antimicrobial thiazoles clubbed with various heterocycles reported in the literature between 2017 and 2022, in order to offer an overview of the last years in terms of antimicrobial research and provide a helpful instrument for future research in the field.

Such rapidly changing external conditions as the COVID-19 pandemic and the war in Ukraine, being pure crisis phenomena, not only determine the geopolitical and geoeconomic situation on the global markets, but also cause structural changes in individual countries. Under these conditions, the level of food self-sufficiency becomes particularly important, as it is one of the factors determining the food security of any country. The aim of the research is to assess Ukraine's food self-sufficiency compared to the European Union and Poland. The self-sufficiency ratio (SSR) index was used to assess food self-sufficiency. This is the ratio of the volume of production of the most important products of plant and animal origin to the volume of domestic consumption. Domestic consumption was defined as the volume of domestic production increased by the volume of imports, reduced by the volume of exports and also included changes in domestic stock levels. The surveyed time frame is 2019–2021. The analyzed data were taken from the State Statistics Service of Ukraine, FAOSTAT, USDA and Statistics Poland. A comparative analysis of self-sufficiency for the main agri-food sectors of Ukraine, the EU, and Poland showed significant differences. Taking into account the production potential and food self-sufficiency indicators of Ukraine, Ukraine's possible accession to the EU can be expected to have a major impact on the EU's supply and demand situation, as it may pose a threat to many EU agri-food sectors.

Let Vn(d) denote the least number such that every collection of nd-cubes with total volume 1 in d-dimensional (Euclidean) space can be packed parallelly into some d-box of volume Vn(d). We show that V3(d)=r1−dd if d≥11 and V3(d)=1r+1rd+1r−rd+1 if 2≤d≤10, where r is the only solution of the equation 2(d−1)kd+dkd−1=1 on 22,1 and (k+1)d(1−k)d−1dk2+d+k−1=kddkd+1+dkd+kd+1 on 22,1, respectively. The maximum volume is achieved by hypercubes with edges x, y, z such that x=2rd+1−1/d, y=z=rx if d≥11, and x=rd+(1r−r)d+1−1/d, y=rx, z=(1r−r)x if 2≤d≤10. We also proved that only for dimensions less than 11 there are two different maximum packings, and for all dimensions greater than 10 the maximum packing has the two smallest cubes the same.

Introduction: Although aging is a natural phenomenon, in recent years it has accelerated. One key factor implicated in the aging process is oxidative stress. Oxidative stress play also role in frailty (frail) and metabolic syndrome (MetS). Methods: 66 elderly persons (65 years old and older) with no acute or severe chronic disorders were assessed: waist circumference (WC), arterial blood pressure, glycemia, glycated hemoglobin (HbA1c), plasma lipids and activity of erythrocyte superoxide dismutase (SOD-1). Patients were classified as NonMetS-Nonfrail (n=19), NonMetS-frail (n=20), MetS-Nonfrail (n=17), and MetS-frail (n=10). Results: There were no significant differences in superoxide dismutase activity among investigated elderly groups. However, the data suggests that MetS individuals, both frail and nonfrail, have higher risk factors for cardiovascular disease compared to NonMetS individuals. The correlations analyses of SOD-1 and other metabolic indices suggest that SOD-1 levels may be influenced by age, total cholesterol, HDL cholesterol, and fasting glucose levels in certain groups of seniors. Conclusions: Aging is associated with decreased antioxidant enzyme SOD-1 activity with glucose alteration in frailty syndrome as well as with lipids disturbances in metabolic syndrome.

To develop peptide drugs targeting integrin receptors, synthetic peptide ligands endowed with well-defined selective binding motifs are necessary. The snake venom KTS-containing disintegrins, that selectively block collagen α1β1 integrin, were used as lead compounds for the synthesis and structure-activity relationship of a series of linear peptides containing the KTS-pharmacophore and alternating natural amino acids and 3-aminobenzoic acid (MABA). To ensure a better stiffness and metabolic stability, one, two and three MABA residues, were introduced around the KTS pharmacophore motif. Molecular dynamics simulations have determined that the solution conformation of MABA peptide 4 is more compact, underwent larger conformational changes until convergence, and spent most of the time in a single cluster. The peptides’ binding affinity has been characterized by enzyme linked immunosorbent assay in which the most potent peptide 4 inhibited with IC50 of 324±8 µM and 550±45 µM the binding of GST-α1-A domain to collagen IV fragment CB3, and the cell adhesion to collagen IV using α1-overexpressor cells, respectively. Docking studies and MM-GBSA calculations confirmed that peptide 4 binds a smaller region of the integrin near the collagen- binding site and penetrated deeper into the binding site near Trp1. Peptide 4, inhibited tube formation by endothelial cell migration in the Matrigel angiogenesis in vitro assay. Peptide 4 was acutely tolerated by mice, showed stability in human serum, decreased tumor volume and angiogenesis, and significantly increased the survival of mice injected with B16 melanoma cells. These findings propose that MABA-peptide 4 can further serve as an α1β1-integrin antagonist lead compound for further drug-optimization in angiogenesis and cancer therapy.

Materials engineering based on metal oxides for manipulating the solar spectrum and producing solar energy have been under intense investigation over the last years. In this work, we present NiO thin films double-doped with niobium (Nb) and nitrogen (N) as cation and anion dopants (NiO:(Nb,N)) to be used as p-type layers in all oxide transparent solar cells. The films were grown by sputtering a composite Ni-Nb target on room-temperature substrates in plasma containing 50% Ar, 25% O2 and 25% N2 gases. The existence of Nb and N dopants in the NiO structure was confirmed by the Energy Dispersive X-Ray and X-Ray Photoelectron Spectroscopy techniques. The nominally undoped NiO film, which was deposited by sputtering a Ni target and used as the reference film, was oxygen-rich, single-phase cubic NiO, having a visible transmittance of less than 20%. Upon double doping with Nb and N the visible transmittance of NiO:(Nb,N) film increased to 60%, which was further improved after thermal treatment to around 85%. The respective values of the direct band gap in the undoped and double-doped films were 3.28 eV and 3.73 eV just after deposition and 3.67 eV and 3.76 eV after thermal treatment. The changes in the properties of the films such as structural disorder, direct and indirect energy band gaps, Urbach tail states and resistivity were correlated with the incorporation of Nb and N in their structure. The thermally treated NiO:(Nb,N) film was used to form a diode with a spin-coated two-layer, mesoporous on top of a compact, TiO2 film. The NiO:(Nb,N)/TiO2 heterojunction exhibited visible transparency of around 80%, showed rectifying characteristics and the diode’s parameters were deduced using the I-V method. The diode revealed photovoltaic behavior upon illumination with UV light exhibiting a short circuit current density of 0.2 mA/cm2 and open-circuit voltage of 500 mV. Improvements of the output characteristics of the NiO:(Nb,N)/TiO2 UV-photovoltaic by proper engineering of the individual layers and device processing procedures are addressed. Transparent NiO:(Nb,N) films can be potential candidates in all-oxide ultraviolet photovoltaics for tandem solar cells, smart windows and other optoelectronic devices.

In recent times, a great interest has been motivated in plant-derived compounds known as phytochemicals. The pentacyclic oleanane-, ursane-, lupane-type triterpenes are phytochemicals that exert significant activities against diseases like cancer. Lung cancer is the leading cause of cancer-related death worldwide. Although chemotherapy is the treatment of choice for lung cancer, its effectiveness is hampered by the dose‐limiting toxic effects and chemoresistance. Herein, we investigated the structure-activity relationship of six pentacyclic triterpenes: oleanolic acid (OleA), ursolic acid (UrA), asiatic acid (AsA), betulinic acid (BeA), betulin (Betu), lupeol (Lupe), on NSCLC A549 cells. From our studies, we confirmed that all these triterpenes showed cytotoxicity in the mid µM range, where BeA showed the strongest effect. Then, we determined that most of these triterpenes induced S-phase and G2/M phase cycle arrest, reactive oxygen species, mitochondrial depolarization, and caspase 3 activation. For chemoresistance markers, we elucidated that most triterpenes downregulated STAT3 and PDL1 genes. In contrast, ursane-type UrA and AsA also induced DNA damage, reactive nitrogen species and autophagy. These results showed that even slight structural changes in these triterpenes can influence the cellular response and mechanistic pathways. This study opens promising perspectives for further research on the pharmaceutical role of phytochemical triterpenoids.

A novel series of thiazole based-1,3,4-thiadiazoles were designed and prepared via the reaction of the 2-(4-methyl-2-phenylthiazole-5-carbonyl)-N-phenylhydrazinecarbothioamide with the appropriate hydrazonoyl chlorides. The structures of the newly synthesized compounds were established based on spectroscopic evidences and their alternative syntheses. Thirteen new 1,3,4-thiadiazoles have been evaluated for their anticancer activity against liver carcinoma cell line (HepG2). Also, their structure activity relationship (SAR) was studied. The 1,3,4-thiadiazoles 12d, 12c, 6g,18b, 6c, and 6f(IC₅₀ = 0.82, 0.91, 1.06, 1.25, 1.29 and 1.88 µM, respectively) have promising antitumor activity against liver carcinoma cell line (HepG2).

In the present work, an innovative range of foams, based on flax gum-filled epoxy resin was developed, reinforced or not by flax fibers. Foams and composites with different gum and epoxy resin contents were produced and characterized for mechanical and thermal performances. To enhance the organic flax gum filler's cross-linking, we exploited the oxidized components' reactivity with the amine hardener (isophorone diamine). We compared the materials obtained with those derived from the native components. Flax gum and fibers were primarily characterized by chemical analysis, NMR, and FTIR to evaluate the mild oxidation of native materials. The formation of chemical bonds between oxidized polymer chains, epoxy resin, and hardener has been evidenced by FTIR, and the materials were then studied by SEM, X-ray computed micro-tomography (CT), and submitted to mechanical and thermal tests. The relevance of oxidation treatment was highlighted, through a significant increase in density and mechanical performances (+36% and +81%, respectively for the 100% flax gum material). The positive effect of flax fibers on homogeneity evidenced through micro-CT analysis was also clearly addressed. This set of promising results paves the way for future development of fully flax-based insulation composite materials.

Observe the synergistic effect and dose-effect relationship of Trimethoprim (TMP) on bactericidal activity with Flos Lonicerae in vitro. Microamount chessboard dilution method was conducted to determine the minimal inhibitory concentration (MIC) of Trimethoprim, Flos Lonicerae, as well as the combination of Trimethoprim and Flos Lonicerae separately against Staphylococcus aureus, Escherichia coli in vitro and Salmonella. The pour plate count method was used to determine the combined bactericidal activity of Flos Lonicerae combined with Different concentrations TMP. The results showed that the MIC values of the combination of Flos Lonicerae with TMP was much less than the MIC values of the independent use of Flos Lonicerae or TMP, The FIC values of the combination of Flos Lonicerae with TMP were between 0.5 and 1, there was additive effect between them. The bactericidal rates were fitted with least square method, the 95% confidence intervals of the optimal blending quantity about the combination of Flos Lonicerae with TMP on the test organisms were 231μg·mL^-1-249μg·mL^-1, 237μg·mL^-1-259μg·mL^-1, and 235 -259μg·mL^-1

The Solvency II regulatory framework specifies procedures and parameters for determining solvency capital requirements (SCRs) for insurance companies. The proposed standard SCR calculations involve two steps. The Value–at–Risk (VaR) of each risk driver is measured and, in a second step, all components are aggregated to the company’s overall SCR, using the Standard Formula. This formula has two inputs: the VaRs of the individual risk drivers and their correlations. The appropriate calibration of these input parameters has been the purpose of various Quantitative Impact Studies that have been conducted during recent years. This paper demonstrates that the parameter calibration for the equity–risk module—overall, with about 25%, the most significant risk component—is seriously flawed, giving rise to spurious and highly erratic parameter values. As a consequence, an implementation of the Standard Formula with the currently proposed calibration settings for equity–risk is likely to produce inaccurate, biased and, over time, highly erratic capital requirements.

The thymus, a central lymphoid organ in animals serves as the site for T cell development, differentiation and maturation, vital to adaptive immunity. Thymus is critical for maintaining tissue homeostasis to protect against tumors and tissue damage. Overactive or prolonged immune response can lead to oxidative stress from increased production of reactive oxygen species. Heat stress induces oxidative stress and overwhelms the natural antioxidant defense mechanisms. The study objectives were to investigate the protective properties of astaxanthin against heat-induced oxidative stress and apoptosis in the chicken thymus, by comparing the growth performance and gene signaling pathways among three groups- thermal neutral, heat stress and heat stress with astaxanthin. The thermal neutral temperature conditions were 21-22°C and heat stress temperature was 32-35°C. Both heat stress groups experienced reduced growth performance, while the astaxanthin treated group showed a slightly lesser decline. The inflammatory response and antioxidant defense system were activated by the upregulation of the NF-kB, NFE2L2, PPARα, cytoprotective capacity and apoptotic gene pathways in the heat stress compared to the thermal neutral group. Conversely, expression levels were without significance between the thermal neutral and heat stress with antioxidant groups, suggesting astaxanthin antioxidant effectiveness to mitigate inflammation and oxidative stress damage.

The aminoglycoside 6′-N-acetyltransferase type Ib [AAC(6′)-Ib] is a common cause of resistance to amikacin and other aminoglycosides in Gram-negatives. Utilization of mixture-based combinatorial libraries and application of the positional scanning strategy identified an inhibitor of AAC(6′)-Ib. This inhibitor’s chemical structure consists of a pyrrolidine pentamine scaffold substituted at four locations (R1, R3, R4, and R5). The substituents are two S-phenyl (R1 and R4), an S-hydroxymethyl (R3), and a 3-phenylbutyl (R5) groups. Another location, R2, does not have a substitution, but it is named because its stereochemistry was modified in some compounds utilized in this study. Structure-activity relationship (SAR) analysis using derivatives with different functionalities, modified stereochemistry, and truncations were carried out by assessing the effect of the addition of each compound at 8 µM to 16 µg/ml amikacin-containing media and performing checkerboard assays varying the concentrations of the inhibitor analogs and the antibiotic. The results showed that: 1) the aromatic functionalities at R1 and R4 are essential, but the stereochemistry is essential only at R4, 2) the stereochemical conformation at R2 is critical, 3) the hydroxyl moiety at R3 as well as stereoconformation are required for full inhibitory activity, 4) the phenyl functionality at R5 is not essential and can be replaced by aliphatic groups, 5) the location of the phenyl group on the butyl carbon chain at R5 is not essential, 6) the length of the aliphatic chain at R5 is not critical, 7) all truncations of the scaffold resulted in inactive compounds. Molecular docking revealed that all compounds preferentially bind to the kanamycin C binding cavity, and binding affinity correlates with the experimental data for most of the compounds evaluated. The SAR results in this study will serve as the basis for the design of new analogs in an effort to improve their ability to induce phenotypic conversion to susceptibility in amikacin-resistant pathogens.

In this study, literature on pore structure and chloride ion diffusivity was collected to investigate the correlation of pore structure indicators with diffusivity. Good correlation between total porosity and chloride ion diffusivity was found when the samples did not contain admixture materials and diffusion test was conducted without acceleration. Pore diameter indicators did not correlate with diffusivity. The diffusivity of cement paste was reduced by admixture materials compared to that without admixture materials even if the total porosity is the same. On the other hand, the diffusivity of concrete was not reduced by admixture materials.

Additive manufacturing (AM) is today’s buzzword—and not only in commercial production. One of the AM techniques produces 3D objects with complex geometry using a laser beam. The relationship between the morphology of individual powder particles and the printing process has not been adequately documented yet. This article presents a detailed microscopic analysis of virgin and reused powder particles of maraging steel. Metallographic observation was performed using a scanning electron microscope (SEM). Detailed analyses of individual particles were carried out using SEM with a focused ion beam (FIB) milling capability. Analyses of elemental distribution and phase distribution were performed using EDS and EBSD, respectively. The findings have led to a better understanding and prediction of defects in additive-manufactured products.

SETMAR is a protein lysine methyltransferase that is involved in several DNA processes, including DNA repair via the non-homologous end joining (NHEJ) pathway, regulation of gene expression, illegitimate DNA integration, and DNA decatenation. However, SETMAR is an atypical protein lysine methyltransferase since in anthropoid primates, the SET domain is fused to an inactive DNA transposase. The presence of the DNA transposase domain confers to SETMAR a DNA binding activity towards the remnants of its transposable element, which has resulted in the emergence of a gene regulatory function. Both the SET and the DNA transposase domains are involved in the different cellular roles of SETMAR, indicating the presence of novel and specific functions in anthropoid primates. In addition, SETMAR is dysregulated in different types of cancer, indicating a potential pathological role. While some light has been shed on SETMAR functions, more research and new tools are needed to better understand the cellular activities of SETMAR and to investigate the therapeutic potential of SETMAR.

Fast-scan cyclic voltammetry (FSCV) is an electrochemical sensing technique that can be used for neurochemical sensing with high spatiotemporal resolution. Carbon fiber microelectrodes (CFMEs) are traditionally used as FSCV sensors. However, CFMEs are prone to electrochemical fouling caused by oxidative byproducts of repeated serotonin (5-HT) exposure, which makes them less suitable as a chronic 5-HT sensor. Our team is developing a boron-doped diamond microelectrode (BDDME) that has previously been shown to be relatively resistant to fouling caused by protein adsorption (biofouling). We sought to determine if the BDDME exhibits resistance to electrochemical fouling, which we explored on electrodes fabricated with either femtosecond laser cutting or physical cleaving. We recorded the oxidation current response after 25 repeated injections of 5-HT in a flow-injection-cell and compared the current drop from the first to the last injection. The 5-HT responses were compared to dopamine (DA), a neurochemical that is known to produce minimal fouling oxidative byproducts and have a stable repeated response. Physical cleaving of the BDDME yielded a reduction in fouling due to 5-HT compared to the CFME and the femtosecond laser cut BDDME. However, the femtosecond laser cut BDDME exhibited a large increase in sensitivity over the cleaved BDDME. An extended stability analysis was conducted for all device types following 5-HT fouling tests. This analysis demonstrated an improvement in the long-term stability of boron doped diamond over CFMEs, as well as a diminishing sensitivity of the laser cut BDDME over time. This work reports the electrochemical fouling performance of the BDDME when it is repeatedly exposed to DA or 5-HT, which informs the development of a chronic, diamond-based electrochemical sensor for long-term neurotransmitter measurements in vivo.

The modern material design aims to achieve multifunctionality by integrating structures in a diverse range, resulting in simple materials with embedded functions. Biological materials and organisms are typical examples of this concept, where complex functionalities are achieved through a limited material base. This review highlights the inspiration from multifunctional organisms and materials in nature, emphasizing their structural and functional integration. In particular, we discuss complex hierarchical architectures ranging from the nanoscale to the macroscale, to achieve multifunctional properties such as extreme pressure, impact and wear resistance, shape memory and self-healing, adhesiveness and anti-fouling, sensing-actuating and sensing-camouflage, and extreme environmental survival. These strategies of integrating structure and function are critical for promoting innovations and breakthroughs in the modern engineering materials and applications.

This paper investigates the impact of debt financing on dividend payments when they face the agency costs of free cash flow. Focusing on a sample of 120 firms listed on the Saudi Stock Exchange during the period 2011-2021. The study found a negative association between agency cost of free cash flow and dividend payment. More importantly, our research highlights the significant role of long-term debt in making more prudent use of free cash flow. The obligation to meet interest and principal payments acts as an incentive for them to steer clear of unprofitable expenses and risky investments. Concurrently, long-term debt imposes restrictive clauses in debt contracts, such as minimum dividend distribution requirements, which further encourage higher dividend payments. Since interest and debt repayments are fixed obligations, using free cash flow for dividend disbursement is considered a more profitable and beneficial approach for shareholders in the context of Saudi Arabia.

The protein TRPM8, a non-selective, calcium (Ca2+) permeable ion channel is implicated in several pathological conditions, including neuropathic pain states. In our previous research endeavors, we have identified β–lactam derivatives with high hydrophobic character that exhibit potent and selective TRPM8 antagonist activity. This work describes the synthesis of novel derivatives featuring C-terminal amides and diversely substituted N’-terminal monobenzyl groups, in an attempt to increase the total polar surface area (TPSA) in this family of compounds. The primary goal was to assess the influence of these substituents on the inhibition of menthol-induced cellular Ca2+ entry, thereby establishing critical structure-activity relationships. While the substitution of the tert-butyl ester by isobutyl amide moieties improved the antagonist activity, none of the N’-monobencyl derivatives, regardless of the substituent on the phenyl ring, achieved the activity of the model dibenzyl compound. The antagonist potency of the most effective compounds was subsequently verified using Patch-Clamp electrophysiology experiments. Furthermore, we evaluated the selectivity of one of these compounds against other members of the TRP ion channel family and some receptors connected to peripheral pain pathways. This compound demonstrated specificity for TRPM8 channels. To better comprehend the potential mode of interaction, we conducted docking experiments to uncover plausible binding sites on the functionally active tetrameric protein, which come upon four main poses by the pore zone, differents from those described for other known antagonists. Finally, in vivo experiments, involving a couple of selected compounds, revealed significant antinociceptive activity within a mice model of cold allodynia induced by oxaliplatin.

To understand the relationship between water permeability and the pore structure of cementitious materials, literature that studied both water permeability and the pore structure are reviewed, and their correlation is studied. Although the majority of this data is for cement paste, mortar, concrete, and cemented soil are also included. Based on this study, it is established the determination coefficient between water permeability and the total pore volume is very low; however, those between water permeability and the critical, threshold, and median pore diameters, respectively, are moderate. On the other hand, the threshold pore diameter, derived based on the percolation theory, exhibits a very high determination coefficient. The calculated water permeability, using the Katz and Thompson equation, agrees with the reported water permeability quantitatively to a certain level, but is overestimated.

Abstract: Elimination of superoxide radical anion (O2•−) by tocopherols (TOH), and related compounds was investigated on the basis of cyclic voltammetry and in situ electrolytic electron spin resonance spectral measurements in N,N-dimethylformamide (DMF) with the aid of density functional theory (DFT) calculations. Quasi-reversible O2/O2•− redox was modified by the presence of TOHs, suggesting that the electrogenerated O2•− was eliminated by α-, β-, γ-TOH through proton-coupled electron transfer (PCET), but not by δ-TOH. The structure–activity correlation of α-, β-, γ-, and δ-TOH characterized by methyl group on the 6-chromanol ring was experimentally confirmed, where the methyl group promotes the PCET mechanism. Furthermore, comparative analyses using some related chemical analogues suggested that methoxyl group of the 6-chromanol ring is required for a successful electron transfer (ET) to O2•− through the PCET. The electrochemical and DFT results in dehydrated DMF suggested that the PCET mechanism involves preceding proton transfer (PT) forming hydroperoxyl radical followed by a concerted PCET (ET–PT). The O2•− elimination by TOH proceeds efficiently along the net PCET mechanism involving one ET and two PTs.

This paper reveals some properties of the cumulative entropy of consecutive k-out-of-n:F system's lifetime. First, we introduce a method for calculating the cumulative entropy of their lifetime and explore its preservation properties using established stochastic orders. Ad- ditionally, we obtain useful bounds that can used in situations where the distribution function of the system's component lifetimes are complicated or systems have large components. To support practical applications, we present two nonparametric estimators for the cumulative entropy of these systems. The efficiency and performance of these estimators are illustrated with simulated datasets and further validated with real data sets.

Egg white lysozyme was modified by chemical methods using organic acids. Caffeic acid and p-coumaric acid in organic acids were used as modifiers, and 1-Ethyl-3- (3-dimethylaminopropyl) carbodiimide hydrochloride and N-hydroxy succinimide were used as dehydration condensation agents during modification. A certain degree of modified lysozyme was obtained through appropriate modification conditions. The antibacterial properties and structure of the obtained two organic acid modified lysozymes were compared with natural enzymes. The results showed that compared with the natural enzyme, the activity of modified lysozyme decreased, but the inhibitory effect on Gram-negative bacteria was enhanced. The minimum inhibitory concentrations of caffeic acid modified enzyme and p-coumaric acid modified enzyme on Escherichia coli and Pseudomonas aeruginosa were 0.5 mg/mL and 0.75 mg/mL, respectively. However, the antibacterial ability of modified lysozyme to Gram-positive bacteria was lower than that of natural enzyme. The minimum inhibitory concentration of caffeic acid modified enzyme and p-coumaric acid modified enzyme to Staphylococcus aureus and Bacillus subtilis was 1.25 mg/mL. The peak fitting results of the amide-I band (1600 cm-1-1700 cm-1) absorption peak in the infrared spectroscopy showed that the content of the secondary structure of the two modified enzymes obtained after modification was different from that of natural enzymes.

A configurable design of a microstrip square spiral RFID tag antenna, for a wide range of microwave frequencies in S- and C-band, is presented. The design is parameterized in dimensions, and hence changing the design frequency (or frequencies) is easy, by changing only an initial value for the spiral geometry. A tag specimen was fabricated using Cu electroplating technique according to the design for frequencies of interest in the areas of 2.4 and 5.8 GHz. The substrate material is a 320 μm high resistivity Si and the bridge dielectric is a 15μm polyimide PI2525. The microfabrication process involves steps of metallic structure pattern transfer techniques with optical UV lithography procedures. The reflection coefficient and gain of the specimen were measured inside an anechoic enclosure using a vector network analyzer (VNA) and a TEM horn test antenna over a frequency range of up to 6 GHz. Simulated and measured results are presented and discussed, exhibiting reasonable agreement.

The gastrointestinal tract has a pivotal role in nutrient absorption, immune function, and overall homeostasis. The ileum segment of the small intestine plays respective roles in nutrient breakdown and absorption. The purpose of this study was to investigate the impact of heat-induced oxidative stress and the potential mitigating effects of an astaxanthin antioxidant treatment on the ileum of broilers. By comparing the growth performance and gene expression profiles among three groups- thermal neutral, heat stress and heat stress with astaxanthin, under two temperature conditions of 21-22°C and 32-35°C, this research aims to elucidate the role of astaxanthin in supporting homeostasis and cellular protection in the ileum. Results showed both treatments under heat stress experienced reduced growth performance, while the group treated with astaxanthin showed a slightly lesser decline. Results further showed the astaxanthin treatment group significantly upregulated in the cytoprotective gene expression for HSF2, SOD2, GPX3, and TXN, as well as the upregulation of epithelial integrity genes, LOX, CLDN1 and MUC2. In conclusion, our experimental findings demonstrate upregulation of cytoprotective and epithelial integrity genes suggests astaxanthin may effectively enhance the cellular response to heat stress to mitigate oxidative damage, and contribute to cytoprotective capacity.

This study examines how profitability moderates capital structure and dividend policy in selected Sub-Saharan African manufacturing enterprises. The study analyses 2012–2022 data from 131 listed firms in six countries using a quantitative and ex post facto research design. Debt-to-equity, asset structure, debt-to-asset, and return on assets are variable of interest. The debt-to-equity ratio negatively affects dividend policy, but asset structure positively affects it, according to pooled OLS and moderated regression models. Profitability considerably moderates the association between debt-to-equity and dividend policy, while debt-to-asset ratio has a positive but negligible influence. The findings emphasize the role of profitability in financial decision-making and suggest that firms should balance their capital structure and profitability to optimize dividend policies. The study fills gaps in emerging economy literature and offers managers and policymakers practical advice to improve financial performance and shareholder value in Sub-Saharan African-listed manufacturing enterprises.

The present article describes the synthesis of an isonicotinate-derived meso-arylporphyrin, that has been fully characterized by spectroscopic methods (including fluorescence spectroscopy), as well as by elemental analysis and by HR-MS. The structure of a n-hexane monosolvate has been determined by single crystal X-ray diffraction analysis. The radical scavenging activity of this new porphyrin against the 2,2-diphenyl-1-picrylhydrazyl (DDPH) radical has been measured. Its antifungal activity against three yeast strains (C. albicans ATCC 90028, C. glabrata ATCC 64677 and C. tropicalis ATCC 64677) has been tested, using the disk diffusion and the microdilution methods. Whereas the measured antioxidant activity was low, the porphyrin showed moderate but encouraging antifungal activity. Finally, a study of its effect on the germination of lentil seeds revealed interesting allelopathic properties.

This review explores the unique structural and functional characteristics of natural products featuring highly oxygenated cyclobutane rings, with a specific focus on oxetane and 1,2-dioxetane motifs. It presents the structures and biological activities of compounds containing these rings, highlighting their contribution to molecular stability and pharmacological potency. Through detailed case studies and recent research findings, it has been demonstrated that these oxygen-rich rings enhance the molecular diversity and biological efficacy of natural products, potentially offering new avenues for drug development. Notably, these compounds are predominantly synthesized by microorganisms and can also be found in extracts from fungi, plants, and certain marine invertebrates. Compounds with oxetane and 1,2-dioxetane rings are primarily noted for their strong antineoplastic properties, among other biological activities. In contrast, most 1,2-dioxetanes exhibit potent antiprotozoal effects. It is important to note that 1,2-dioxetanes often serve as intermediate products in oxidation reactions, characterized by their instability and propensity to decompose into new compounds.

(+)-epi-Epoformin (1), is a fungal cyclohexene epoxide isolated together with diplopimarane and sphaeropsidins A and C, a nor-ent-pimarane and two pimaranes, from the culture filtrates of Diplodia quercivora, a fungal pathogen for cork oak in Sardinia, Italy. Compound 1 possesses a plethora of biological activities including: antifungal, zootoxic and phytotoxic activity. The last activity and the peculiar structural feature of 1 suggested to carry out a structure activity relationship study, preparing eight key hemisynthetic derivatives and their phytotoxicity was assayed. The complete spectroscopic characterization and the activity in the etiolated wheat coleoptile bioassay of all the compounds is reported. Most of the compounds inhibited growth and some of them had comparable or higher activity than the natural product and the reference herbicide Logran. As regards the structure-activity relationship, the carbonyl proved to be essential for their activity of 1, as well as the conjugated double bond, while the epoxide could be altered with no significant loss.

This study uses the Scopus and Web of Science databases to review the forecast of electricity consumption from 2015 to 2024. Based on the keywords used in the article title, which are associated with electricity consumption forecasts, the study retrieved 821 docu-ments for additional analysis using various techniques. For frequency analysis, we used Mi-crosoft Excel; for data visualisation, we used VOSviewer; and for citation metrics and analysis, we used Harzing's Publish or Perish. Standard bibliometric variables, including publication growth, authorship patterns, collaboration, prolific authors, national contribution, most active institutions, favourite journals, and highly cited articles, are used in this study's reporting of the findings. Our analysis indicates that over ten years, starting in 2015, publications on the forecasting of electricity consumption have continued to increase. China was the country that contributed the most to research on electricity consumption. Most of the research publications on electricity consumption were published in the Journal of Energy.

Purpose: Physical activity (PA) is likely the most important modifiable element for the growth of skeletal muscle. However, a detailed investigation of PA’s impact on preschoolers’ of skeletal muscle development is lacking. This study aimed to determine whether PA level is related to skeletal muscle thickness among preschool children. Methods: 275 healthy preschoolers between the ages 4–6 were instructed to wear an accelerometer for 4 consecutive days. The daily steps and minutes spent in moderate-to-vigorous PA (MVPA) and total PA (TPA) were examined. Muscle thickness (MT) was measured by B-mode ultrasonography. The MT was measured at the anterior (AT) and posterior thigh (PT) and the anterior (AL) and posterior lower leg (PL). Results: Boys were more physically active and engaged in significantly more TPA and MVPA on weekdays compared with girls. Compared with that on the weekends, more physical activity, and significantly greater number of daily steps and higher TPA and MVPA were recorded for both boys and girls on the weekdays. Multivariable regression analyses, after adjusting for daylight duration, indicated that a daily increase in the TPA and MVPA would lead to higher muscle size in AT (β=1.11 and β=1.37, p<0.05), and PL (β=1.18 and β=0.94, p<0.05) among preschool children. Conclusions: The time spent involved in most of the different categories of MVPA was significantly higher for boys than for girls on the weekdays and weekends. MVPA was positively correlated with greater skeletal muscle development in the lower body.

Introduction: During the COVID-19 pandemic, many countries implemented restrictions, social distancing measures, and lockdowns to limit the spread of the disease. The lockdowns have affected children’s screen time (ST), pain, and physical activity (PA) levels. The present study aimed to explore the relationships between several personal factors during the COVID-19 pandemic. Methods: The caregivers of 329 children (median age=8 years) filled out an online self-reported survey about the children’s PA, ST, and pain before, during, and after the COVID-19 curfew. Spearman’s rank correlation coefficient was used to explore the associations between these variables. Results: After the curfew, pain that existed before the pandemic had a weak negative relationship with PA intensity (-0.11, p=0.04) and a weak positive relationship with ST (r=+0.12, p=0.04). There was a strong positive relationship between ST in all time periods (p&gt;0.01). PA and ST had a weak negative relationship (p&gt;0.05) during the curfew and after the curfew but not before the COVID-19 pandemic. Age had a weak positive correlation with ST in all time periods (p&gt;0.01). In addition, ST was affected by the curfew. Conclusion: The study findings indicated that young children had longer ST during the curfew and after the curfew compared with before the curfew. Increasing PA could lessen children’s ST, which could, in turn, increase the probability that their general pain would decrease.

Background and Objectives Depression in childhood often co-occurs with anxiety disorders and a range of somatic symptoms. Recent studies have identified physical activity as a target for preventing the onset of depression. Idiopathic ventricular extrasystoles (VE) in children are sometimes associated with somatic symptoms and limitations in physical activity. The problem of arrhythmia existence can also be distressing for children and their parents. The study was conducted to determine the relationship between symptoms of depression, physical activity and somatic symptoms in children with idiopathic VE. Materials and Methods The study of children with structurally normal hearts and VE was approved by the Ethics Committee No. 2021/10-1383˗859(1). The authors developed Questionnaire to assess symptoms, physical activity, and general well-being. Symptoms of depression evaluated with modified pediatric PHQ-9 (MP-PHQ-9) questionnaire with the interpretation of 0-4 scores for none; 5-9 mild; 10-14 moderate; >15 severe depression. Children aged ≥12 years and parents who assessed their children's condition completed Questionnaires. All children underwent 24-hour electrocardiography and echocardiography to evaluate arrhythmia frequency and cardiac condition. Results Questionnaires were completed by 60 children’s parents and 39 children (≥12 years old). Median children’s age was 13 (5-17) years. Palpitations experienced 26 (43.3%), chest pain 13 (21.7%), exercise intolerance 15 (25%) children. All patients had normal ventricular function and hemodynamically normal hearts. The median score of the MP-PHQ-9 completed by parents was 2 (0-16); by children - 4 (0-18). The median VE frequency was 4,77 (0,1-32,77) % per 24 hours. Extra-sports participation had 31 (51.7%) children with a median time of 3.75 (0.75-25) hours/ week. Eleven-patients were suspended from sports. There was no significant difference between VE frequency, and MP-PHQ-9 scores. Higher MP-PHQ-9 scores showed <5 hours/week active symptomatic children. Conclusions Idiopathic VE, limitations in physical activity and depression remain the actual theme for clinicians and need further research. Higher depression scores showed patients with somatic symptoms.

Compounds with tyrosinase inhibitory efficacy could be effective as depigmenting agents. Although a large number of natural and synthetic tyrosinase inhibitors have been reported, few of them are used as skin-whitening agents due to poor activity and safety concerns. 3-(2,4-Dihydroxyphenyl)propionic acid (DPPA), a naturally occurring compound isolated from Ficus carica, was previously discovered as a moderate tyrosinase inhibitor. In this study, the structure-activity relationship study of DPPA was conducted. Compound 3g, with the 2,4-resorcinol subunit and terminal hydrophobic di-butylamino group, was identified with low nanomolar enzymatic IC₅₀ value. Additionally, compound 3g could effectively reduce melanin levels in B16-F10 melanoma cells treated with α-melanocyte-stimulating hormone (α-MSH) without affecting cell viability and proliferation. All these results indicated that compound 3g could be considered as a promising candidate for the treatment of diseases associated with hyperpigmentation.

Drug functionalization through formation of hydrophilic groups is the norm in phase I metabolism of drugs for modification of drug action. The reactions involved are mainly oxidative catalyzed mostly by CYP isoenzymes. The benzene ring, as phenyl or fused with other rings, is the most common hydrophobic pharmacophoric moiety in drug molecules. On the other hand the alkoxy group (mainly methoxy) bonded to the benzene ring assumes an important and sometimes essential pharmacophoric status in some drug classes. Upon metabolic oxidation, both moieties, i.e. the benzene ring and the alkoxy group, produce hydroxy groups; the products are arenolic in nature. Through a pharmacokinetic effect, the hydroxy group enhances the water solubility and elimination of the metabolite with the consequent termination of drug action. However, through hydrogen bonding, the hydroxy group may modify the pharmacodynamics of the interaction of the metabolite with the site of parent drug action (i.e. the receptor). Accordingly, the expected pharmacologic outcome will be enhancement, retaining, attenuation, or loss of activity of the metabolite relative to the parent drug. All the above issues have been presented and discussed in this review using selected members of different classes of drugs with inferences regarding mechanisms, drug design and drug development.

From the aerial parts of Salvia ballotiflora, eleven diterpenoids were isolated, among them, four icetexanes, and one abietane (1–5), which are first reported. Their structures were established by spectroscopic means, mainly ¹H and ¹³C NMR, including 1D and 2D homo- and hetero-nuclear experiments. Most of the isolated diterpenoids were tested for their antiproliferative, anti-inflammatory, and radical scavenging activities using the sulforhodamine B assay on six cancer cell lines, the TPA induced ear edema test in mice, and the reduction of the DPPH assay, respectively. Some diterpenoids showed anti-proliferative activity, these being icetexanes 6 and 3, which were the most active with IC₅₀ (µM) = 0.27 ± 0.08 and 1.40 ± 0.03, respectively, for U251 (human glioblastoma) and IC₅₀ (µM) = 0.0.46 ± 0.05, and 0.82 ± 0.06 for SKLU-1 (human lung adenocarcinoma), when compared with adriamycin (IC₅₀ (µM) = 0.08 ± 0.003, and 0.05 ± 0.003, as the positive control, respectively. Compounds 3 and 10 showed significant reduction of the induced ear edema of 37.4 ± 2.8 and 25.4 ± 3.0% (at 1.0 µmol/ear), respectively. Compound 4 was the sole active diterpenoid in the antioxidant assay (IC₅₀ = 98. 4 ± 3.3), using α-tocopherol as positive control, IC₅₀ (µM) = 31.7 ± 1.04. The diterpenoid profile found is of chemotaxonomic relevance and reinforces the evolutionary link of S. ballotiflora with other members of the section Tomentellae.

Based on the key molecule of humoral adaptive immunity, the antibody, evolution of the system comprises molecular genetic, cell biologic and immunologic mechanisms, and as a network the system is likely governed and can be characterized by physical rules as well. While deep sequencing can provide vast amounts of data related primarily to clonal relationships, functional interpretation of such data is hampered by the inherent limitations of converting sequence to structure to function. In this paper a novel model of structural interaction space, termed radial adjustment of system resolution, or RADARS, is proposed. The model is based on the radial growth of resolution of structural recognition, corresponding to increasing affinity of immune reactivity, and the virtual infinity of directions of growth, corresponding to the ability to respond to almost any molecular structure. Levels of interaction strength appear as shells of the sphere representing the system. B-cell development and immune responses can be readily interpreted in the model and quantitative properties of the antibody network can be inferred from the physical properties of a quasi-spherical system growing multi-radially. The system is described by double-Pareto distribution, sampling the lognormally distributed equilibrium constants at a rate of phi square. Finally, general strategies for merging antibody sequence space into structural space are outlined.

A method based on ultra performance liquid chromatography with diode array detector (UPLC-DAD) was developed for quantitative analysis of five active compounds and chemical fingerprint analysis of Rosa rugosa. Ten batches of Rosa rugosa collected from different plantations in the Xinjiang region of China were used to establish the fingerprint. The feasibility and advantages of the used UPLC fingerprint were verified for its similarity evaluation by systematically comparing chromatograms with professional analytical software recommended by State Food and Drug Administration (SFDA) of China. In quantitative analysis, the five compounds showed good regression (R²=0.999 5) within the test ranges and the recovery of the method was in the range of 94.2–103.8%. The similarities of the fingerprints of 10 batches of the samples were more than 0.981. The developed UPLC fingerprint method is simple, reliable and validated for the quality control and identification of Rosa rugosa. Additionally, simultaneous quantification of five major bioactive ingredients in the Rosa rugosa samples was conducted to interpret the consistency of the quality test. The results indicated that the UPLC fingerprint as a characteristic distinguishing method combining similarity evaluation and quantification analysis, can be successfully used to assess the quality and to identify the authenticity of Rosa rugosa.

Superior fiber quality is one of the most important objectives in cotton breeding. To detect the genetic basis underlying fiber quality, an F2 population containing 413 plants was constructed by crossing Jifeng 914 and Jifeng 173, both of which have superior fiber quality, with Jifeng 173 being better. Five fiber quality traits were investigated in the F2, F2:3, F2:4, and F2:5 populations. Quantitative trait loci (QTL) mapping was conducted based on a high-density genetic map containing 11,488 single nucleotide polymorphisms (SNPs) and spanning 4,202.12 cM in length. Transgressive segregation patterns and complex correlations in the five tested traits were observed. A total of 108 QTLs were found, including 27 for fiber length (FL), 16 for fiber strength (FS), 24 for micronaire (MC), 17 for fiber uniformity (FU), and 24 for fiber elongation rate (FE). Chromosome A7 contained 12 QTL, ranking the first. No QTL was found on chromosome D1 and D11. Each QTL contributed 1.98%–21.45% to the phenotypic variation (PV), including 13 major effect QTLs that contributed more than 10% toward PV. Two QTLs could be repeatedly detected in three populations, including qFL-D3-2 in F2, F2:4, and F2:5 with 9.18%–21.45% of PV, qFS-A11-1 in F2:3, F2:4 and F2:5 with 6.05%–10.41% of PV. Another seven stable QTLs could be detected in two populations, including four major effect QTLs: qFL-A12-3, qFS-D10-2, qMC-D6-2, and qMC-D8-1. Fourteen QTL-overlapping regions were found, which might explain the complex correlations among the five phenotypic traits. Four regions on chromosome A11, D3, D6, and D10 covered by both stable and major effect QTLs are promising for further fine mapping. The genomic regions of the two QTLs detected in three populations and the four major effect QTLs contain 810 genes. Gene functional analysis revealed that the annotated genes are mainly involved in protein binding and metabolic pathways. Fifteen candidate genes in the qFL-D3-2 region are highly expressed in fiber or ovules during fiber initiation, elongation, secondary cell wall thickening, or maturation stages. qRT-PCR revealed that Ghir_D03G005440.1 and Ghir_D03G011310.1 may play a role in promoting fiber initiation, Ghir_D03G006470.1 may be beneficial for promoting fiber elongation. This study provides more information for revealing the molecular genetic basis underlying cotton fiber quality.

The response of boreal vegetation to global warming has shown a weakening trend over the last three decades. However, in previous studies, models of vegetation activity responses to temperature change have often only considered changes in mean daily temperature (Tmean), with the diurnal temperature range (DTR) being neglected. The goal of this study is to evaluate the temporal trends of the relationships between two temperature factors (Tmean and DTR) and vegetation activity across the boreal regions on both annual and seasonal timescales, by simultaneously employing satellite and climate datasets. We found that the interannual partial correlation between growing season (GS) NDVI and Tmean (RNDVI−Tmean) showed a significant decreasing trend over the last 34 years. At the seasonal scale, RNDVI−Tmean shows a significant upward trend in the spring, while in the summer and autumn, RNDVI−Tmean exhibits a significant downward trend. The temporal trend characteristics of the partial correlation between NDVI and DTR (RNDVI−DTR), at both the GS and seasonal scales, are fully consistent with RNDVI−Tmean. The area with a significant decrease in GS RNDVI−Tmean and RNDVI−DTR accounted for approximately 44.40% and 41.21% of the boreal region with the 17-year moving window, respectively. In stark contrast, the area exhibiting a significant increasing trend in GS RNDVI−Tmean and RNDVI−DTR accounted for only approximately 14.65% and 13.59% of the boreal region with the 17-year moving window, respectively. With respect to the seasonal patterns of RNDVI−Tmean and RNDVI−DTR, the area with a significant upward trend in spring was greater than that with a significant downward trend. Nevertheless, more areas had a significant downward trend of RNDVI−Tmean and RNDVI−DTR in summer and autumn than had a significant upward trend. Overall, our research reveals a weakening trend in the impact of temperature on vegetation activity in the boreal regions, and contributes to a deeper understanding of the vegetation response to global warming.

This study found microplastics in selected commercial fish species in Governor Generoso, Davao Oriental. A total of 80 samples of fish were taken from the nearshore area (0-5 km) and from the farshore area (6-15 km). The fish samples were taken by a handliner (with GPS tracker), then dissected in the laboratory to remove its gut. Microscope analysis of gut contents showed 4 microplastic fibers found in the 40 fish samples collected from 0-5 km and only 2 microplastic fibers in the 6-15 km, among the 80 fish samples collected. Moreover, fish morphometrics were not related to the number of microplastic ingestion, but to mouth size for fish from the nearshore (0-5 km) and pectoral fin for fish from the farshore (6-15 km). While this study is not conclusive given that only 6 microplastics were found, it supports the thesis that nearshore areas are sink of microplastics.

Investigation of the methanol extract of the poroid fungus Fuscoporia torulosa resulted in the isolation of a novel triterpene, fuscoporic acid (1) together with inoscavin A and its previously undescribed Z isomer (2 and 3), 3,4-dihydroxy-benzaldehide (4), osmundacetone (5), senexdiolic acid (6), natalic acid (7), and ergosta-7,22-diene-3-one (8). The structures of fungal compounds were determined on the basis of NMR and MS spectroscopic analysis, as well as molecular modelling studies. Compounds 1, 6-8 were examined for their antibacterial properties on resistant clinical isolates, and cytotoxic activity on human colon adenocarcinoma cell lines. Compound 8 was effective against Colo 205 (IC50 11.65±1.67 µM), Colo 320 (IC50 8.43±1.1 µM) and MRC-5 (IC50 7.92±1.42 µM) cell lines. Potentially synergistic relationship was investigated between 8 and doxorubicin, which revealed a synergism between the examined compounds with a combination index (CI) at the 50% growth inhibition dose (ED50) of 0.521±0.15. Several compounds (1, and 6-8) were tested for P‐glycoprotein modulatory effect in Colo 320 resistant cancer cells, but none of the compounds proved to be effective in this assay. Fungal metabolites 2-5 were evaluated for their antioxidant activity using the oxygen radical absorbance capacity (ORAC) and DPPH assays. Compounds 4 and 5 proved to possess considerable antioxidant effect with EC50 0.25±0.01 (DPPH) and 12.20±0.92 mmol TE/g (ORAC). The current article provides valuable information on both chemical and pharmacological profiles of Fuscoporia torulosa, paving the way for future studies with this species.

To verify the efficacy of placental extracts (Pla-Ext) and human mesenchymal stem-cell-derived exosomes (hMSC-Exo) against human skin aging, we investigated the human dermal fibroblast (HDF) response following hMSC-Exo and Pla-Ext treatment and whether they elicited resistance to damage when HDFs were subjected to several types of aging stresses. The effect of hMSC-Exo alone, the combined effect of Pla-Ext and hMSC-Exo, and the effect of hMSC-Exo (Pla/MSC-Exo) recovered from cultures with Pla-Ext added to hMSC were verified using collagen, elastin, and hyaluronic acid synthase mRNA levels for each effect. Cells were subjected to photoaging (UV radiation), glycation (glycation end product stimulation), and oxidation (H2O2 stimulation) as HDF stressors. Pla-Ext did not significantly affect normal skin fibroblasts considering intracellular parameters; however, a pro-proliferative effect was observed. Pla-Ext induced resistance to several stresses in skin fibroblasts (UV irradiation, glycation stimulation, H2O2 stimulation) and inhibited reactive oxygen species accumulation following H2O2 stimulation. Although the combined efficacy of hMSC-Exo and Pla-Ext was unclear, some changes resulted in senescence stress resistance due to preconditioned hMSC-Exo stimulated by Pla-Ext. This suggests that Pla-Ext supplementation may cause some changes in the surface molecules or hMSC-Exo content (e.g., microRNA).

This paper introduces a quantitative methodology for assessing drone pilot performance, aiming to reduce drone-related incidents by understanding the human factors influencing performance. The challenge lies in balancing evaluations in operationally relevant environments with those in a standardized test environment for statistical relevance. The proposed methodology employs a novel virtual test environment that records not only basic flight metrics but also complex mission performance metrics, such as the video quality from a target. A group of Belgian Defence drone pilots were trained using this simulator system, yielding several practical results. These include a human performance model linking human factors to pilot performance, an AI co-pilot providing real-time flight performance guidance, a tool for generating optimal flight trajectories, a mission planning tool for ideal pilot assignment, and a method for iterative training improvement based on quantitative input. The training results with real pilots demonstrate the methodology’s effectiveness in evaluating pilot performance for complex military missions, suggesting its potential as a valuable addition to new pilot training programs.

In this work, we designed a MEMS device which allows simultaneous direct measurement of mechanical properties during deformation under external stress and characterization of the evolution of microstructure of nanomaterials within a transmission electron microscope. This MEMS device makes it easy to establish the correlation between microstructure and mechanical properties of nanomaterials. The device uses piezoresistive sensors to qualitatively measure the force and displacement of nanomaterials, e.g., in wire and thin plate forms. The device has a theoretical displacement resolution of 0.19 nm and a force resolution of 2.1 μN. The device has a theoretical displacement range limit of 2.74 μm and a load range limit of 27.75 mN.

According to the requirement of 20kg load of casting barrel, we design a three-dimensional model of the robot and analyze the three stages of liquid level change in the casting barrel during the casting process. Through the analysis, it is determined that the time and angle function is an implicit function, and it is impossible to find the analytical expression of time about angle. The kinetic function of the casting barrel is simulated by MATLAB, and it is found that the function image has mutation points, and when the original function is fitted and approximated by fifth-degree polynomial interpolation, the fifth-degree polynomial function image of the time versus the angular acceleration has a large amplitude of oscillation, especially the mutation points. A PID algorithm based on the discretization of the time and acceleration function is introduced for correction, and the results show that this method effectively reduces the oscillation amplitude of the image and improves the coincidence with the original function.

The altimeter-derived ocean currents have been sparsely evaluated against in situ measurements in the Arctic, particularly for extended time periods. This study uses the extensive mooring array situated in the Fram Strait, representing one of the longest ocean current records, to investigate the relationship between in situ and satellite-derived currents in the region. The primary objective of this research is to analyze the vertical structure of the West Spitsbergen Current (WSC), its spatio-temporal coherence, and its association with surface geostrophic currents during the period of 1997-2012. To assess the vertical structure of the WSC, we utilized the Empirical Orthogonal Functions (EOF) and cross-correlation analysis between neighboring moorings. Remarkably, both velocity components exhibited robust vertical coherence, particularly within the waters of the North Atlantic Inflow, at depths exceeding 800 m. These findings underscore the potential for surface measurements to effectively complement data gaps and facilitate the reconstruction of deeper currents with a monthly temporal resolution. Notably, the surface measurements explain approximately 67% of the variance in the top 800 m of the water column.This comprehensive investigation advances our understanding of the West Spitsbergen Current and its vertical characteristics in the Arctic. Moreover, our findings highlight the valuable synergy between in situ and satellite-derived data, providing critical insights for future ocean current studies in this ecologically sensitive region.

In contemporary construction, the prevalence of vibration serviceability issues in lightweight and slender structures has become increasingly common, owing to advancements in building materials and construction methods. While these structures often meet the criteria for ultimate limit states, they can still elicit complaints due to excessive vibrations induced by human activity. To address this challenge, the Integral Resonant Control (IRC) technique has emerged as a favored approach for actively damping vibrations in various systems. This study introduces a fresh perspective on implementing a multi-input multi-output (MIMO) IRC scheme for active vibration control (AVC) specifically tailored for pedestrian structures utilizing inertial mass actuators. Building upon a common framework and design methodology outlined in previous research, this work presents a novel application of MIMO IRC for AVC. The designed controller is rigorously tested and implemented on a laboratory floor structure to validate its efficacy.

Textile wastewater containing dyes pose significant environmental hazards. Advanced oxidative processes, especially the heterogeneous photo-Fenton process, are effective in degrading a wide range of contaminants due to high conversion rates and ease of catalyst recovery. This study evaluates the photocatalytic degradation of azo dyes Acid Red 18 (AR18), Acid Red 66 (AR66) and Orange 2 (OR2) using magnetite as a catalyst. The magnetic catalyst was synthesized via a hydrothermal process at 150°C. Experiments were conducted at room temperature, investigating the effect of catalyst dosage, pH, and initial concentrations of H2O2 and AR18 dye. Kinetic and thermodynamic studies were performed at 25, 40 and 60°C for the three azo dyes (AR18, AR66 and OR2) and the effect of the dye structures on the photocatalytic efficiency was investigated. At 25 °C for 0.33 mmol.L-1 of dyes at pH 3.0, using 1.4 g.L-1 of catalyst and 60 mg.L-1 of H2O2 under a UV radiation of 16.7 mW.cm-2 the catalyst showed a 62,3% degradation for AR18, 79.6% for AR66, and 83.8% for OR2 in 180 minutes of reaction. The oxidation of azo dyes under these conditions is spontaneous and endothermic. The pseudo-first order kinetic constants indicated a strong temperature dependence with an order of reactivity of the type: OR2 &gt; AR66 &gt; AR18, which is associated to the characteristics of molecular complexity (size, steric hindrance, aromatic conjugation), electrostatic repulsion and the nature of the acid-base interactions on the catalytic surface.

In continuation of our research on the influence of selenium incorporation on the biosynthesis, structure, immunomodulatory and antioxidant activities of polysaccharides of fungal origin, we have isolated from a post-culture medium of Lentinula edodes a selenium (Se)-containing exopolysaccharide fraction composed mainly of a highly branched 1-6-α-mannoprotein of molecular weight 4.5x106 Da, with 15% protein component. The structure of this fraction resembled mannoproteins isolated from yeast and other mushroom cultures, but it was characterized by a significantly higher molecular weight. X-ray absorption fine structure spectral analysis in the near edge region (XANES) suggested that selenium in the Se-exopolysaccharide structure was present mainly at the IV oxidation state. The simulation analysis in the EXAFS region suggested the presence of two oxygen atoms in the region surrounding the selenium. On the grounds of our previous studies, we hypothesized that selenium-enriched exopolysaccharides would possess higher biological activity than the non-Se-enriched reference fraction. To perform structure-activity studies, we conducted the same tests of biological activity as for previously obtained mycelial Se-polyglucans. The Se-enriched exopolysaccharide fraction significantly enhanced cell viability when incubated with normal (human umbilical vein endothelial cells, HUVEC) cells (but this effect was absent for malignant human cervical HeLa cells) and this fraction also protected the cells from oxidative stress conditions. The results of tests on the proliferation of human peripheral blood mononuclear cells suggested a selective immunosuppressive activity, like previously tested Se-polyglucans isolated from L. edodes mycelium. The Se-exopolysaccharide fraction, in concentrations of 10-100 µg/ml, inhibited human T lymphocyte proliferation induced by mitogens, without significant effects on B lymphocytes. As with previously obtained Se-polyglucans, in the currently tested Se-polymannans the selenium content increased the biological activity. However, the activity of selenium exopolysaccharides in all tests was significantly lower than that of previously tested mycelial isolates - most likely due to a different mode of selenium binding and its higher degree of oxidation.

Iron is a critical yet limited nutrient for microbial growth. To scavenge iron, most microbes produce siderophores—diverse small molecules with high iron affinities. Different siderophores are specifically recognized and uptaken by corresponding recognizers, enabling targeted interventions and intriguing cheater-producer dynamics. We propose constructing a comprehensive iron interaction network, or "iron-net," across the microbial world. Such a network offers the potential for precise manipulation of the microbiota, with conceivable applications in medicine, agriculture, and industry, as well as advancing microbial ecology and evolution theories. Previously, our successful construction of an iron-net in the Pseudomonas genus demonstrated the feasibility of co-evolution-inspired digital siderophore typing. Enhanced by machine learning techniques and expanding sequencing data, forging such an iron-net calls for multidisciplinary collaborations, and holds significant promise in addressing critical challenges in microbial communities.

In order to solve the problem of structure damage location and degree identification, the weighted mean of vectors algorithm (INFO), a high-performance optimization one, was first introduced to identify structure damage. The genetic algorithm (GA) are improved to obtain a refined genetic algorithm (RGA). An objective function is constructed by combining the dynamic response transfer-ratio without modal analysis. INFO and RGA algorithms are used to optimize the objective function for damage identification. Though simulations, the INFO, RGA, GA algorithms were used to identify the damage on a simply supported beam and cantilevered plate with different levels of noise and different frequency spacing of pickup points. The simulations verify the effectiveness of the three damage identification methods, and the INFO algorithm has the highest damage identification accuracy, the RGA is second and the GA is the worst.

Habit theory suggests that behavior performed in the presence of consistent cues is a core ingredient for successful habit development, with the repeated presence of these consistent cues facilitating the activation of automatic responses in future. We tested this assumption in a sample of 68 undergraduate students who, at baseline, reported on their physical activity behavior over the past year then, two weeks later, responded to measures of cue consistency, habit, and physical activity performance over the previous two weeks. As expected, habit mediated the effects of past behavior on prospectively measured behavior. Moreover, the mediating effect of habit between past and future behavior was significantly stronger in those reporting undertaking physical activity at the same time of day, doing the same activity, and in the same mood. Consistent place, people, and part of routine did not moderate the effects of habit. Results provide formative evidence for a key assertion of habit theory, that consistent contextual and internal cues are a cornerstone of habitual development and action, but also indicate the importance of examining different forms of cues and their impact on the formation and enaction of habits as some cues over others may be more relevant.

The purpose of this research was to analyze the moderating effect of clean energy innovation on the relationship between corporate carbon footprint and corporate profits in those industrial sectors associated with high demand for fossil fuels in which it is "hard to abate" CO₂e emissions. It used a longitudinal research design, in particular a panel study under a structural equation modeling (SEM) approach, based on partial least squares. For the longitudinal moderation analysis, this research employed the Bayesian method by defining a multiple-indicator latent growth curve model (B-LGC model). A global sample was used consisting of 7,827 firm-year observations between 2015 and 2021 corresponding to 167 international firms. The results revealed a very significant impact of the corporate carbon footprint on corporate profits. Likewise, the results showed that innovations in clean energy, when measured as the consumption of renewable energy, positively moderates the relationship between the greenhouse gas emissions from the value chain associated with Scope 3 of the Greenhouse Gas (GHG) Protocol, and the gross profit margin obtained. Besides the academic contribution represented by the moderating effect of clean energy innovation, these findings imply that a more detailed understanding of the emissions of the entire value chain (Scope 3 CO₂e) by executives and managers of high emitting CO₂e companies represents an effective mechanism to obtain higher profits, create competitive advantages and, at the same time, achieve a net zero emissions strategy. More importantly, public policy makers will be able to use these results to revise CO₂e-related policies paying more attention to the Scope 3 CO₂e emissions produced by these companies, to formulate regulatory and control mechanisms that stimulate clean energy innovation.

Phosphorus (P) is a vital macronutrient crucial for crop productivity. Plants absorb P salts, mainly orthophosphate, from soil, yet the primary P source resides in organic materials. Soil phosphomonoesterases (APases) play a vital role in releasing P from organics via hydrolysis. Acid and alkaline phosphatases are crucial for alleviating P deficiency in plants. In this review focused on agricultural soils, we studied the relationship of biophysicochemical, agricultural management, and climate factors on APases also its connection with crop growth and yields. Our findings indicate a strong linkage between both APases and soil pH, positively influenced by clay content, organic matter, microbial biomass carbon, and nitrogen. Adopting healthy soil practices like balanced organic fertilizer usage, optimal soil water levels, reduced tillage, crop rotation, and using beneficial plant microbes help boost APase activity. However, the connection between APases and crop productivity remains uncertain due to insufficient research in this area. Our review emphasizes the vital need to evaluate the relationship between APases and meso-macrofauna, alongside essential plant nutrients such as potassium, nutrient ratios, and the synergistic effects of various factors. Understanding the rapid, efficient assimilation of P through APases in the plant-soil and/or plant-microbiota ecosystem it can be crucial for crop productivity and yields.

In a trip planning service, travelers first set a starting point, a destination, and a sequential list of specific points of interest types (e.g., museums, restaurants, and parks). Based on this information, the service searches the spatial database to customize the best travel itinerary for the tourist. However, in previous studies, planners only considered the time factor when designing the optimal route, and failed to fully consider the quality of each point of interest. In this study, we specifically leveraged the capabilities of large language model to parse and respond to complex travel-related user queries. To apply large language model to route planning, we fine-tuned the model to understand geotagging and user travel preferences. We have introduced a novel graph search algorithm combined with large language model output, which optimizes the route search process to provide optimal travel recommendations by taking into account various factors such as distance length, budget constraints, and popularity of tourist attractions. In addition, we have integrated real-time traffic data and historical travel data to further improve the prediction accuracy and application usefulness of the model. In the experimental validation phase, we designed a series of benchmarks to compare the performance of the system with traditional algorithms and other machine learning-based route planning methods. Experimental results show that our model has a significant improvement compared with traditional methods in improving the speed and accuracy of path selection.

This article explores the cutting-edge advancement of gypsum and cement building boards infused with shape-stabilized n-octadecane, an organic phase change material (PCM). The primary focus is on improving energy efficiency and providing electromagnetic interference (EMI) shielding capabilities for contemporary buildings. The research investigates the integration of these materials into construction materials, using red-mud Carbon Foam as a stabilizer for n-octadecane (OD@CCF). Various analyses, including microstructural examination, porosity assessment, and additive dispersion, were conducted using X-ray microtomography and density measurements. Thermal conductivity measurements demonstrated the enhancement of composite boards as the OD@CCF content increased, while mechanical tests indicated an optimal additive content of up to 20%. The thermal-regulated capabilities of these advanced panels were evaluated in a custom-designed room model equipped with a homemade environmental chamber, illustrating a consistent temperature environment during heating and cooling cycles. The incorporation of OD@CCF into cement boards exhibited improved thermal energy storage properties. Moreover, the examined composite boards displayed efficient electromagnetic shielding performance within the frequency range of 3.2–7.0 GHz, achieving EMI values of approximately 18 and 19.5 dB for gypsum and cement boards, respectively, meeting the entry-level value required for commercial applications.

Some aporphine alkaloids, such as crebanine, were found to present arrhythmic activity and also higher toxicity. A series of derivatives were synthesized by using three kinds of aporphine alkaloids (crebanine, isocorydine, and stephanine) as lead compounds. Chemical methods, including ring-opening reaction, bromination, methylation, acetylation, quaternization, and dehydrogenation, were adopted. Nineteen target derivatives were evaluated for their antiarrhythmic potential in the mouse model of ventricular fibrillation (VF), induced by CHCl₃, and five of the derivatives were investigated further in the rat model of arrhythmia, induced by BaCl₂. Meanwhile, preliminary structure-activity/toxicity relationship analyses were carried out. Significantly, N-acetamidesecocrebanine (1d), three bromo-substituted products of crebanine (2a, 2b, 2c), N-methylcrebanine (2d), and dehydrostephanine (4a) displayedantiarrhythmic effects in the CHCl₃-induced model. Among them, 7.5 mg/kg of 2b was able to significantly reduce the incidence of VF induced by CHCl₃ (p<0.05), increase the number of rats that resumed sinus rhythm from arrhythmia, induced by BaCl₂ (p<0.01), and the number of rats that maintained sinus rhythm for more than 20 minutes (p<0.01). Therefore, 2b showed remarkably higher antiarrhythmic activity and a lower toxicity (LD₅₀=59.62 mg/kg, mice), simultaneously, indicating that 2b could be considered as a promising candidate in the treatment of arrhythmia. Structural-activity analysis suggested that variationsin antiarrhythmic efficacy and toxicity of aporphines were related to the C-1,C-2-methylenedioxy group on ring A, restricted ring B structural conformation, N-quaternization of ring B, levoduction of 6a in ring C, and the 8-, 9-, 10-methoxy groups on ring D on the skeleton.

Hyperuricemia is mainly caused by the overproduction of uric acid (UA) catalyzed from xanthine by xanthine oxidase (XO) in abnormal purine metabolism in human body. There is an increasing demand for developing novel XO inhibitors of plant origins. The inhibition kinetics and type as well as actions of hesperetin against XO were investigated in vitro using multi-spectroscopic methods including UV-Vis absorption, Fourier transform infrared spectroscopy (FT-IR), fluorescence spectroscopy and molecular docking simulation. Results indicated that hesperetin reversibly inhibited XO in a competitive manner with an inhibition constant (Ki) value of (2.15 ± 0.05) × 10-6 mol/L. Hesperetin had a higher scavenging rate against O2- radical generated by the XO reaction system. The binding of hesperetin to the active site of XO altered the protein’s secondary structure as demonstrated by FT-IR and fluorescence spectra. Molecular docking study revealed that hesperetin had highly affinity to XO and the bonding of hesperetin to the molybdopterin (Mo-pt) active center inhibited not only substrate entry, but also prevented oxygen binding to flavin adenine dinucleotide (another active center in XO). Additionally, hydrophobic interactions and hydrogen bonds contributed to the stabilization of the hesperetin-XO complex. The results suggested that hesperetin be a promising natural XO inhibitor to alleviate hyperuricemia and gout.

The purpose of this article was to check the effects on health of various types of physical activities, diet, BMI, smoking and alcohol consumption and their interrelationships with control for age, sex and level of education. The study was based on epidemiological data (9617 participants from 19 to 81 years old for whom we have health indicators over a period of 11 years) together with questionnaires about diet, alcohol, tobacco and the frequency of different types of physical activities. Descriptive statistics and non-parametric correlational analysis of epidemiological data was performed with use of SPSS v.19. Our results indicate the existence of the significant relationship between leading a healthy life style (type of physical activities, limitations of fats consume and weight maintenance). However, the different categories of physical activities were analysed separately and showed slight differences on health indicators impacts. Our findings confirm that leading a healthy life style (all types of physical activities, limitations of fats consume and weight maintenance) is an important issue since it has a significant relationship with physical and mental health indicators, but outdoor physical activities and practicing sport in group have shown slightly higher impact on health.

With the burgeoning growth of online retail, the issue of counterfeit products has become a significant threat to both consumer trust and brand integrity, posing challenges to sustainable market practices. Online retail platforms are promoted to redesign their channel structures and enhance brand traceability to tackle counterfeits using blockchain technology. To investigate the interactions between blockchain technology and the channel structures of online retail platforms, we design a game theory model incorporating a manufacturer with(out) blockchain participation selling products via an online retail platform that operates an agency channel and/or a reselling channel. We show that the critical trade-off of blockchain participation comprises the brand assurance effect of the blockchain, the channel competition intensification effect, and the blockchain adoption cost. The platform is capable of strategically designing the channel structure to encourage (while discouraging) blockchain participation by the manufacturer. Our analysis highlights the complementarity between blockchain participation and the channel structure. Furthermore, the effect of the consumer’s belief in the reselling channel, the commission fee in the agency channel, and the substitutability between channels are investigated in depth. The research provides valuable insights for online retail platforms and policymakers seeking to foster a sustainable and trustworthy e-commerce ecosystem.

Exposure to malachite green (MG) may pose great health risks to humans, thus it is of prime importance to develop fast and robust methods to quantitatively screen the presence malachite green in environment. Herein application of extractive electrospray ionization mass spectrometry (EESI-MS) has been extended to the trace detection of MG within lake water and aquiculture water, due to the intensive use of MG as biocide in fisheries. This method has the advantage of obviating offline liquid-liquid extraction or tedious matrix separation prior to the measurement of malachite green in native aqueous medium. The experimental results indicate that the extrapolated detection limit for MG was ~3.8 ug L-1 (S/N=3) in lake water samples and ~ 0.5 ug L-1 in ultrapure water under optimized experimental conditions. The signal intensity of MG showed good linearity over the concentration range of 10–5000 ug L-1. Measurement of practical water samples fortified with MG at 0.01 and 0.1 mg L-1 gave a good validation of the established calibration curve. The average recoveries of malachite green in lake water and Carassius carassius fish farm effluent water were 114.9% (6.6% RSD) and 85.4% (9.2% RSD), respectively. Overall, the established EESI-MS/MS method has been demonstrated suitable for sensitive and rapid (<2 min per sample) quantitative detection of malachite green in various aqueous media, indicating its potential for online real-time monitoring of real life samples.

In this work, we introduce the first pipeline that combines a refraction-aware Structure-from-Motion (SfM) method with a deep learning model specifically designed for airborne bathymetry. We accurately estimate the 3D positions of the submerged points by integrating refraction geometry within the SfM optimization problem. This way, no refraction correction as post-processing is required. Experiments with simulated data that approach the real-world capturing conditions demonstrate that SfM with refraction correction is extremely accurate, with submillimeter errors. We integrate our refraction-aware SfM within a deep learning framework that also takes into account radiometrical information, developing a combined spectral and geometry-based approach, with further improvements on accuracy and robustness to different seafloor types, both textured and textureless. We conducted experiments with real-world data at 2 locations in the southern Mediterranean Sea, with varying seafloor types which demonstrate the benefits of refraction correction for the deep learning framework. We open-source our refraction-aware SfM, providing researchers in airborne bathymetry with a practical tool to apply SfM in shallow water areas.

Alkyl moieties—open chain or cyclic—are common in drug molecules and can be internal or terminal. The open-chain alkyls can be linear or branched; the cyclic alkyls may be substituted. Usually, the branches in open-chain alkyls and substituents in cycloalkyls influence both the pharmacokinetics and pharmacodynamics of a drug molecule. The hydrophobicity of alkyl moieties in drug molecules is modified by metabolic hydroxy functionalization via free-radical intermediates to give primary, secondary, or tertiary alcohols depending on the class of the substrate carbon. The hydroxymethyl groups resulting from the functionalization of methyl groups are mostly oxidized further to carboxyl groups to give carboxy metabolites. As observed from the surveyed cases in this review, hydroxy functionalization leads to loss, attenuation, or retention of pharmacologic activity with respect to the parent drug. On the other hand, carboxy functionalization leads to a loss of activity with the exception of only a few cases in which activity is retained. The exceptions are those groups in which the carboxy functionalization occurs at a position distant from a well-defined primary pharmacophore. Some parent-drug equiactive hydroxy metabolites have been developed into metabolite ester prodrugs, while some of the parent-drug carboxy metabolites have been developed into metabolite drugs. In this review, we present and discuss the above state of affairs for a variety of drug classes, using selected drug members to show the effect on pharmacologic activity as well as dependence of the metabolic change on drug molecular structure. Some subtexts found to manifest from the hydroxy and carboxy functionalization of alkyl moieties in drug molecules are presented and discussed. The review provides basis for informed predictions of (i) structural features required for metabolic hydroxy and carboxy functionalization of alkyl moieties in existing or planned small drug molecules; and (ii) whether the resulting metabolites will possess pharmacologic activity or be devoid of it.

Bacterial resistance towards existing class of antibacterial drugs continues to increase posing significant threat to clinical usefulness of these drugs. This increasing and alarming rates of antibacterial resistance development and the decline in the number of new antibacterial drugs approval continue to serve as major impetus for research into discovery and development of new antibacterial agents. We synthesized a series D-/L-alaninyl substituted triazolyl oxazolidinone derivatives and evaluated their antibacterial activity against selected standard Gram-positive and Gram-negative bacterial strains. Overall, the compounds showed moderate to strong antibacterial activity. Compounds 9d and 10d (D- and L-alaninyl derivatives bearing 3,5-dinitrobenzoyl substituent), 10e (D-alaninyl derivative bearing 5-nitrofurancarbonyl group) and 9f and 10f (D- and L-alaninyl derivatives bearing 5-nitrothiophene carbonyl moiety) demonstrated antibacterial activity (MIC:2 g/mL) against S. aureus, S. epidermidis, E. faecalis and M. catarrhalis standard bacterial strains. No significant differences were noticeable between the antibacterial activity of the D- and L-alaninyl derivatives as a result of the stereochemistry of the compounds.

This study provides a detailed investigation into the pathways through which microplastics from urban sources are transported to marine ecosystems, their distribution across different environments, and their impacts on marine life. Utilizing a combination of water and sediment sampling across urban, riverine, and marine environments, the research quantitatively assesses the concentration and types of microplastics present, and evaluates the ecological consequences of their accumulation in marine ecosystems. The findings reveal a significant concentration of microplastics in all examined environments, with the highest levels detected in urban areas, closely linked to industrial activities and inadequate waste management practices. The study documents a variety of microplastic polymers, with polyethylene (PE), polypropylene (PP), and polyethylene terephthalate (PET) being the most prevalent. A substantial impact on marine organisms was observed, including evidence of microplastic ingestion across a wide range of species and indications of stress and physical damage to coral reefs. Seasonal variations indicate that microplastic concentrations peak during periods of high rainfall, suggesting urban runoff as a critical pathway for microplastic transport. The study concludes with recommendations for improving waste management practices, enhancing public awareness and engagement in plastic recycling efforts, and implementing policies aimed at reducing the production and use of single-use plastics. This research underscores the urgent need for coordinated actions to mitigate the pervasive issue of microplastic pollution, highlighting the role of urban management and policy interventions in safeguarding marine ecosystems.

Prenylated flavonoids of Humulus lupulus L. have gained attention for their potential health benefits. In this study, Amber ALE and Russian Imperial Stout beers were prepared. In order to increase the content of prenylated flavonoids in beer, there was added ethanol extract of Polaris hops, they were dry hopping with Polaris hops or pure xanthohumol was added. In unfiltered beers, the highest total content of polyphenols (3.60 ± 0.32 g/L gallic acid) was determined on the eighth day of fermentation and maturation in Amber ALE beer without the addition of extract. The highest total antioxidant capacity was determined in Russian Imperial Stout beer with the addition of xanthohumol on the eighth day of fermentation and maturation (0.675 ± 0.008 mmol/L Trolox). This type of beer also had a high antioxidant efficiency (85.96 - 88.00%). Xanthohumol (2.05 mg/L) and isoxanthohumol (2.819 mg/L) were detectable only until the thirteenth day of fermentation and beer maturation. Therefore, the beers were filtered, and the ethanol extract of the Polaris was added to them for 24 hours. This procedure was used to prepare a functional beer of the Amber ALE type (15.210 ± 0.053 mg xanthohumol in 1 L and 0.922 ± 0.077 mg isoxanthohumol in 1 L) and a functional beer of the Russian Imperial Stout type (32.375 ± 0.032 mg xanthohumol in 1 L and 1.877 ± 0.043 mg isoxanthohumol in 1 L).

By using the particle swarm optimization algorithm for crystal structure prediction, we reveal a newly orthorhombic Cmcm structure of HfB4, which is more energetically superior to the previously proposed YB4-, ReP4-, FeB4-, CrB4-, and MnB4-type structures in the considered pressure range. The phonon dispersion and elastic constants calculations confirm that the new phase is dynamically and mechanically stable. The calculated large shear modulus (240 GPa) and high hardness (45.7 GPa) imply that the predicted Cmcm-HfB4 is a potential superhard material. Meanwhile, the directional dependences of the Young's modulus, bulk modulus, and shear modulus for HfB4 are systematically investigated. Further analyses of the density of states and electronic localization function indicate that the strong B-B and B-Hf covalent bonds greatly contribute to its high hardness and stability.

The SK model proposed by Sherrington and Kirkpatrick is an important mean field model for spin glasses. The dependence structure of Hamiltonians of the SK model is considered in this paper. We have investigated the covariance matrix of Hamiltonians of the SK model, and establish a relationship between the rank of the corresponding covariance matrix and the dimension of the space spanned by the Hamiltonians. Finally, we also give an upper bound for the rank of the covariance matrix, which might be the best.

Efforts to optimize the design and enhance the efficiency of standing-wave thermoacoustic refrigerators (SWTAR), particularly those with parallel plate stacks, are crucial for achieving rapid and straightforward engineering estimates. This study primarily focuses on optimizing the Coefficient of Performance (COP) by combining the linear thermoacoustic theory (LTT) with the Design of Experiments (DOE) approach. The investigation centers around five key parameters affecting the COP, once the working gas is selected. Then, based on the LLT theory, the COP was estimated numerically, over defined intervals of those five parameters. Moreover, through quantitative and qualitative effect analyses, these five parameters and their interactions are determined. Utilizing a transfer function and surface response analyses based on the COP, the study aims to delineate the best COP value as well as the contribution of the thermoacoustic parameters and their interactions. Furthermore, a comparison between contour and surface responses and several statistical decision approaches applying the Full Factorial Design verify the robustness of the study’s findings. Ultimately, the COP results obtained align with existing literature, underscoring the validity and relevance of the study’s methodologies and conclusions.

The effective macroscopic model describing interactions of a viscous compressible heat-conducting fluid and a two-level fine bristly thermoelastic structure is derived from microstructure by means of the Allaire–Briane multi-scale convergence method. This new model naturally generalizes the isothermal formulation earlier constructed by the authors in 2020, see in Siberian Electronic Mathematical Reports, vol. 17 (https://doi.org/10.33048/semi.2020.17.100). In applications, the established model can be used, for example, in description, with account of heat transfer phenomemon, of airflow near surface of plant’s leaf, in simulation of epithelium surfaces of blood vessels, and in design of biotechnological devices operating in liquids.

Antimicrobial peptides represent a promising alternative to traditional drugs in relation to cost, toxicity and, primarily, the growing problem of drug resistance. Here we report on the activity against HSV-1 and HSV-2 of a previously described wide-spectrum synthetic decapeptide, Killer Peptide (KP). As determined by plaque reduction assays, treatment with KP at 100 μg/mL resulted in a reduction in the viral yield titer of 3.5 Logs for HSV-1 and 4.1 Logs for HSV-2. Further evaluation of KP antiviral activity focused on the early stages of virus replicative cycle, including the determination of the residual infectivity of viral suspensions treated with KP. A direct effect of the peptide on viral particles, impairing virus absorption and penetration, was shown. The toxicity profile proved to be extremely good with a selectivity index of 29.6 for HSV-1 and 156 for HSV-2. KP was also active against an acyclovir (ACV)-resistant HSV-1 strain, while HSV-1 subcultures in the presence of sub-inhibitory doses of KP did not lead to the emergence of resistant strains. Finally, the antiviral action of KP proved to be synergistic with that of ACV. Overall, these results demonstrate that KP could represent an interesting addition/alternative to acyclovir for antiviral treatment.

Estimating the ocean’s subsurface thermohaline information from satellite measurements is essential for understanding ocean dynamics and El Niño phenomenon. This paper proposes an improved double-output Residual Neural Network (DO-ResNet) model to concurrently estimate the ocean subsurface temperature (OST) and ocean subsurface salinity (OSS) in the tropical Western Pacific using multi-source remote sensing data, including sea surface temperature (SST), sea surface salinity (SSS), sea surface height anomaly(SSHA), sea surface wind (SSW), and geographical information (including longitude (LON) and latitude (LAT)). In the model experiment, Argo data were used to train and validate the model, and the root mean square error (RMSE), normalized root mean square error (NRMSE) and coefficient of determination (R²) were employed to evaluate the model's performance. The results showed that the sea surface parameters selected in this study have a positive effect on the estimation process, and the average RMSE and R² values for estimating OST (OSS) by the proposed model are 0.34 °C (0.05 psu) and 0.91 (0.95), respectively. Under the data conditions considered in this study, DO-ResNet demonstrates superior performance relative to the extreme gradient boosting model, random forest model, and artificial neural network model. Additionally, this study evaluates the model’s accuracy by comparing its estimations of OST and OSS across different depths with Argo-derived data, demonstrating the model's ability to effectively capture the most spatial features, and by comparing NRMSE across different depths and seasons, the model displays strong seasonal adaptability. In conclusion, this research introduces a novel artificial intelligence technique for estimating OST and OSS in the tropical Western Pacific Ocean.

The aim of this study was to investigate the physicochemical characterization and biological activities of chitosan (CH) based composite films with the incorporation of chestnut flower essential oil (CFEO). The composite films were prepared by casting method and characterized in terms of structural, morphological and mechanical properties via FT-IR, XRD, UV, SEM and TGA. The results proved the significantly increased water vapor permeability (WVP), heat resistance, antibacterial and antioxidant capabilities of CH-CFEO films. The incorporation of CH and CFEO enhanced the UV blocking, which made the film shield almost all UV light. Films with the tensile strength of 6.37 ± 0.41 MPa and elongation at break of 22.57 ± 0.35% were got with 6 mg mL-1 CFEO. Subsequently, the fruit preservation experiments also confirmed that the composite films could effectively extend the shelf life of bananas through their excellent water vapor and oxygen barrier. These desirable performances enable our newly developed composite films to be a remarkable packaging material to solve the fresh fruit preservation dilemma.

In this paper, a new axial-type magnetic gear with auxiliary flux-enhancing structure (AFS-AMG) is proposed. Compared to conventional AFS-AMG, it has the higher torque density and higher permanent magnet (PM) utilization factor. Firstly, the design rules and operating principles of proposed AFS-AMG are elaborated. Then, the mapping relation between the radial-type magnetic gears (RMGs) and AMGs are elucidated. Compared to its counterpart in RMGs, AFS-AMGs achieve small size. Then, the geometrical parameters of AFS-AMGs are optimized to obtain the better electromagnetic performances, where the torque density per volume and per PM volume is adopted as the evaluation standard. Finally, three different AMG topologies are constructed in finite element analysis (FEA) software for comparison. It is proven that the AFS-AMG has the largest torque density per volume and per PM volume.

This study extends the CGAN-based MODIS cloud vertical-profile (64×64-scene, about 70km width×15km height) retrieval technique developed by Leinonen et al. (2019) [1] to construct seamless 3D cloud fields for the MODIS granules [2]. Firstly, the accuracy and spatial continuity of the Leinonen et al. [1] retrievals are statistically evaluated. Then, according to the characteristics of the retrieval error, a spatially overlapping-scene ensemble generation method and a bi-directional Ensemble Binning Probability Fusion (CGAN-BEBPF) technique are developed, which improves the CGAN retrieval accuracy and support to construct seamless 3D clouds. The CGAN-BEBPF technique involves three steps: cloud masking, intensity scaling, and optimal value selection. It ensures adequate coverage of the low reflectivity areas while preserving the high reflectivity cloud cores. The technique is applied to retrieve the 3D cloud fields of Typhoon Chaba and a multi-cell convective system. The cloud structures of the CGAN-BEBPF results are highly consistent with the ground-based radar observations. It can retrieve weak clouds at the top levels of convective storms and hurricanes that were missed by ground-based radars and fill the gaps of the ground-based radar lower-level PPI scan. Overall, CGAN-BEBPF can be automated to retrieve the rich informative 3D structures of typhoons and severe convective systems over the oceans along the MODIS swath, which certainly presents great value for improving maritime and near-shore typhoons and convection prediction and other cloud-sensitive applications.