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Keywords = urease inhibition

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22 pages, 5295 KiB  
Article
Response of Soil Microbiota, Enzymes, and Plants to the Fungicide Azoxystrobin
by Małgorzata Baćmaga, Jadwiga Wyszkowska and Jan Kucharski
Int. J. Mol. Sci. 2024, 25(15), 8104; https://doi.org/10.3390/ijms25158104 - 25 Jul 2024
Viewed by 332
Abstract
The present study was aimed at assessing the impact of azoxystrobin—a fungicide commonly used in plant protection against pathogens (Amistar 250 SC)—on the soil microbiota and enzymes, as well as plant growth and development. The laboratory experiment was conducted in three analytical terms [...] Read more.
The present study was aimed at assessing the impact of azoxystrobin—a fungicide commonly used in plant protection against pathogens (Amistar 250 SC)—on the soil microbiota and enzymes, as well as plant growth and development. The laboratory experiment was conducted in three analytical terms (30, 60, and 90 days) on sandy clay (pH—7.0). Azoxystrobin was applied to soil in doses of 0.00 (C), 0.110 (F) and 32.92 (P) mg kg−1 d.m. of soil. Its 0.110 mg kg−1 dose stimulated the proliferation of organotrophic bacteria and actinobacteria but inhibited that of fungi. It also contributed to an increase in the colony development index (CD) and a decrease in the ecophysiological diversity index (EP) of all analyzed groups of microorganisms. Azoxystrobin applied at 32.92 mg kg−1 reduced the number and EP of microorganisms and increased their CD. PP952051.1 Bacillus mycoides strain (P), PP952052.1 Prestia megaterium strain (P) bacteria, as well as PP952052.1 Kreatinophyton terreum isolate (P) fungi were identified in the soil contaminated with azoxystrobin, all of which may exhibit resistance to its effects. The azoxystrobin dose of 0.110 mg kg−1 stimulated the activity of all enzymes, whereas its 32.92 mg kg−1 dose inhibited activities of dehydrogenases, alkaline phosphatase, acid phosphatase, and urease and stimulated the activity of catalase. The analyzed fungicide added to the soil at both 0.110 and 32.92 mg kg−1 doses inhibited seed germination and elongation of shoots of Lepidium sativum L., Sinapsis alba L., and Sorgum saccharatum L. Full article
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21 pages, 3376 KiB  
Article
Enzymatic Diagnostics of Soil Health of the European Part of Russia with Lead Contamination
by Tatiana Minnikova, Sergey Kolesnikov, Anna Kuzina, Dmitry Trufanov, Ekaterina Khrapay and Anatoly Trushkov
Soil Syst. 2024, 8(3), 76; https://doi.org/10.3390/soilsystems8030076 - 5 Jul 2024
Viewed by 416
Abstract
Lead (Pb) is one of the most common environmental pollutants. Lead has an acute toxic effect on soil biotas and the enzymatic system of soils. The objective of this study is to carry out enzymatic diagnostics of soil health in the European part [...] Read more.
Lead (Pb) is one of the most common environmental pollutants. Lead has an acute toxic effect on soil biotas and the enzymatic system of soils. The objective of this study is to carry out enzymatic diagnostics of soil health in the European part of Russia after Pb contamination. As a part of the simulation experiment, Pb (at maximum permissible concentrations (MPCs) of 1, 10, and 100) was used to contaminate 12 types of soils in the south and center of the European part of Russia, which differed in their physical and chemical properties. To assess soil health, the activity of oxidoreductases (catalase, dehydrogenases, and cysteine reductase) and hydrolases (invertase, urease, and phosphatase) was studied. Most enzymes were inhibited with increased Pb dosage. The most sensitive soils to Pb contamination, assessed by enzyme activity, are soils of semi-deserts and dry steppes. Cysteine reductase is considered the most sensitive enzyme to Pb contamination. The most informative indicators for Pb contamination were phosphatase, cysteine reductase, and invertase. The P (phosphatase) cycle and the redox enzyme (catalase) also have instability in Pb-contaminated soils. The C (invertase and dehydrogenases) and N (urease) cycles do not change significantly when contaminated with lead. The results of this study can be used for the diagnostics of the condition of soils in different natural areas after Pb contamination. Full article
(This article belongs to the Special Issue Research on Heavy Metals in Soils and Sediments)
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16 pages, 1338 KiB  
Review
Antitumor Effects of Resveratrol Opposing Mechanisms of Helicobacter pylori in Gastric Cancer
by Daniela Trautmann, Francesca Suazo, Keila Torres and Layla Simón
Nutrients 2024, 16(13), 2141; https://doi.org/10.3390/nu16132141 - 4 Jul 2024
Viewed by 966
Abstract
Gastric cancer is an aggressive and multifactorial disease. Helicobacter pylori (H. pylori) is identified as a significant etiological factor in gastric cancer. Although only a fraction of patients infected with H. pylori progresses to gastric cancer, bacterial infection is critical in [...] Read more.
Gastric cancer is an aggressive and multifactorial disease. Helicobacter pylori (H. pylori) is identified as a significant etiological factor in gastric cancer. Although only a fraction of patients infected with H. pylori progresses to gastric cancer, bacterial infection is critical in the pathology and development of this malignancy. The pathogenic mechanisms of this bacterium involve the disruption of the gastric epithelial barrier and the induction of chronic inflammation, oxidative stress, angiogenesis and metastasis. Adherence molecules, virulence (CagA and VacA) and colonization (urease) factors are important in its pathogenicity. On the other hand, resveratrol is a natural polyphenol with anti-inflammatory and antioxidant properties. Resveratrol also inhibits cancer cell proliferation and angiogenesis, suggesting a role as a potential therapeutic agent against cancer. This review explores resveratrol as an alternative cancer treatment, particularly against H. pylori-induced gastric cancer, due to its ability to mitigate the pathogenic effects induced by bacterial infection. Resveratrol has shown efficacy in reducing the proliferation of gastric cancer cells in vitro and in vivo. Moreover, the synergistic effects of resveratrol with chemotherapy and radiotherapy underline its therapeutic potential. However, further research is needed to fully describe its efficacy and safety in treating gastric cancer. Full article
(This article belongs to the Special Issue Bioactive Compounds and Functional Foods in Human Health)
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12 pages, 5535 KiB  
Article
Evaluation of Anti-Infection and Anti-Diabetic Activities in Methanolic and n-Hexane Plant Extracts of Indigenously Cultivated Chenopodium album
by Ijaz Hussain, Muhammad Ramzan Saeed Ashraf Janjua, Atta Ul Haq, Sadaf Ul Hassan, Faisal Miqad K. Albaqami, Meshari A. Alsuwat, Barakat M. Alrashdi, Sarah Alzwain and Syed Ali Raza Naqvi
Agronomy 2024, 14(7), 1340; https://doi.org/10.3390/agronomy14071340 - 21 Jun 2024
Viewed by 820
Abstract
The Asian region of earth has a rich agriculture system that provides extensive opportunities to boost pharmaceutical and nutritional research to address the use of food crops for health benefits and potential clinical applications. The traditionally cropped green leaf vegetable indigenously known as [...] Read more.
The Asian region of earth has a rich agriculture system that provides extensive opportunities to boost pharmaceutical and nutritional research to address the use of food crops for health benefits and potential clinical applications. The traditionally cropped green leaf vegetable indigenously known as Bathu and botanically known as Chenopodium album (C. album) is traditionally used as a sedative, blood purifier, hepatoprotectant, diuretic, and antiscorbutic laxative. In this study, we investigated the anti-infection potential, anti-diabetic potential, and mineral composition of indigenously cultivated C. album plant extracts. Methanol and n-hexane solvents were used to extract phytochemicals at different extraction conditions. The maximum yield of 12.72 ± 0.36 g/100 g extract was obtained in methanol with 200 rpm shaking, 200 mL solvent, and an 8 h extraction period. Under the same conditions, n-hexane gave 2.09 ± 0.29 g/100 g extract. Good alpha-amylase inhibition efficiency was shown by the n-hexane extracts, while the methanol extracts showed good urease inhibition potential. The H6 extract had the lowest IC50 (8.16 ± 0.2 ug/mL) as compared to the standard acarbose (9.27 ± 0.6 ug/mL). Similarly, the M6 extract revealed a significant urease inhibitory potential, i.e., IC50 of 18.77 ± 0.6 ug/mL, which was close to the standard thiourea (IC50: 19.09 ± 0.7 ug/mL). Regarding the antibacterial study, the M6 extract showed 16.55 ± 0.57 mm ZOI against E. coli and 15.54 ± 0.55 mm in the case of S. aureus, as compared to the standard ciprofloxacin, which showed 26.08 ± 0.73 mm, and penicillin, which showed 21.12 ± 0.81 mm ZOI. Mineral profiling was investigated by ICP-OES, which showed significant amounts of Mg and Fe in all extracts. Our findings tend to show that systematic harvesting and utilization of this vegetable crop could be recommended as an alternative nutritional therapy in the management of internal infections and diabetes. Full article
(This article belongs to the Section Plant-Crop Biology and Biochemistry)
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19 pages, 2746 KiB  
Article
Unveiling a New Perspective on Cadmium-Induced Hormesis in Soil Enzyme Activity: The Relative Importance of Enzymatic Reaction Kinetics and Microbial Communities
by Junyang Wu, Zhongwei Wu, Evgenios Agathokleous, Yongli Zhu, Diwu Fan and Jiangang Han
Agriculture 2024, 14(6), 904; https://doi.org/10.3390/agriculture14060904 - 7 Jun 2024
Viewed by 723
Abstract
Hormesis in soil enzymes is well-established, yet the underlying mechanism remains elusive. In this novel study, we investigated the effects of low-dose Cd exposure (0, 0.03, 0.3, 3, and 30 mg·kg−1) in farmland soil within a typical constructed wetland environment. We [...] Read more.
Hormesis in soil enzymes is well-established, yet the underlying mechanism remains elusive. In this novel study, we investigated the effects of low-dose Cd exposure (0, 0.03, 0.3, 3, and 30 mg·kg−1) in farmland soil within a typical constructed wetland environment. We assessed the activities of four soil enzymes (urease (URE), denitrification enzyme (DEA), dehydrogenase (DHA), and alkaline phosphatase (ALP)) at varying exposure durations (0 h, 24 h, and 48 h), evaluating hormetic characteristics across these time intervals. Additionally, we determined kinetic parameters, specifically the Michaelis constant (Km) and maximum reaction velocity (Vmax), for these enzymes while examining potential alterations in microbial community structure. Our findings revealed hormesis in all four soil enzymes at 24 h of exposure, with varying stimulus width and maximum hormesis rates. Interestingly, heavy metals did not significantly influence the diversity of soil microbial communities, but they did inhibit the ability of soil microbial communities to secrete extracellular enzymes. This resulted in a reduction in the soil enzyme pool and a consequential shift in overall soil enzyme activities. The conclusion of this study is that low-dose Cd primarily reduced extracellular enzyme secretion by soil microorganisms, leading to a reduction in the size of the soil enzyme pool and thereby inducing hormesis in soil enzyme activities. Full article
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17 pages, 4176 KiB  
Article
Influence of Intercropping Arisaema amurense with Acanthopanax senticosus on Soil Microbial Community and the Effective Ingredients of A. senticosus
by Jiapeng Zhu, Yayu Zhang, Cai Shao, Bochen Lv, Hao Liang, Weiyu Cao, Guojia Zhang and Hai Sun
Horticulturae 2024, 10(6), 592; https://doi.org/10.3390/horticulturae10060592 - 5 Jun 2024
Viewed by 637
Abstract
Intercropping is an effective cultivation strategy for promoting soil health, changing microbial community, reducing fertiliser application and enhancing the quality of medicinal plants. Nevertheless, the interaction effect of intercropping between Arisaema amurense and Acanthopanax senticosus remains unknown. Herein, we investigated the difference in [...] Read more.
Intercropping is an effective cultivation strategy for promoting soil health, changing microbial community, reducing fertiliser application and enhancing the quality of medicinal plants. Nevertheless, the interaction effect of intercropping between Arisaema amurense and Acanthopanax senticosus remains unknown. Herein, we investigated the difference in soil properties, soil enzyme activities, microbial community diversity and active ingredients of A. senticosus in monoculturing versus intercropping of A. senticosus/A. amurense in a field experiment. High-throughput sequencing and liquid chromatography–mass spectrometry were employed to explore the growth promotion effect in the intercropping mode. Results revealed that intercropping benefitted the accumulation of ammonium nitrogen and total nitrogen in soil; total nitrogen and ammonium nitrogen increased by 33% (rhizosphere) and 65% (inter-row) and by 123% (rhizosphere) and 124% (inter-row) at 0–20 cm soil depths, respectively. Furthermore, intercropping increased the soil carbon/nitrogen ratio at the soil from 20 to 40 cm and promoted the growth of the root system of the deep-rooted plant A. senticosus. However, it exerted a certain inhibitory effect on the activities of urease, sucrase and neutral phosphatase on the soil surface. Intercropping increased bacterial diversity and inhibited fungal diversity in soil, potentially preventing the soil microflora changed from bacterial type to fungal type. In terms of community composition, intercropping exhibited a greater effect on bacteria than on fungi. At the phylum level, the relative abundance of microorganisms associated with nutrient cycling and increased ecosystem resistance increased in intercropped soils, such as those of Proteobacteria, Actinobacteriota and Bacteroidota. At the genus level, the bacterial genera that showed significantly increased relative abundance in intercropping soil included unclassified_Acidobacteriales, Sphingomonas, Gemmatimonas and Candidatus_Solibacter. Furthermore, the relative abundance of Cladosporium, a potential plant pathogen in intercropped rhizosphere soil, was 42% lower than that in monocultured rhizosphere soil. Additionally, intercropping can promote the accumulation of eleutheroside B, eleutheroside E, quercetin, protocatechuic acid and polysaccharide, which increased by 551%, 53%, 10%, 28% and 26%, respectively, compared with that after monoculturing. According to the Pearson correlation heat map, rapidly available phosphorus, rapidly available potassium, ammonium nitrogen, nitrate nitrogen, total nitrogen and urease exhibited the greatest impact on the soil microbial community and on the active ingredients of A. senticosus. In conclusion, intercropping altered the composition of the soil microbial community and increased the content of the active ingredients of A. senticosus, consequently begetting economic and ecological benefits. Full article
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167 KiB  
Abstract
Optical Enzymatic Biosensor for the Determination of Heavy Metals in the Lagoon of La Paz, Baja California Sur, Mexico
by Daniel Santos-Ubaldo and Raúl J. Delgado-Macuil
Proceedings 2024, 104(1), 11; https://doi.org/10.3390/proceedings2024104011 - 28 May 2024
Viewed by 125
Abstract
An optical crystalline silicon biosensor was developed for the detection of heavy metals in surface water, deep water, mollusks and sediment in the lagoon of La Paz, Baja California Sur, Mexico, to monitor the presence of heavy metals, the biosensor was built using [...] Read more.
An optical crystalline silicon biosensor was developed for the detection of heavy metals in surface water, deep water, mollusks and sediment in the lagoon of La Paz, Baja California Sur, Mexico, to monitor the presence of heavy metals, the biosensor was built using self-assembled monolayers, the silicon supports were cut with a diameter of 0.5 cm × 0.5 cm, chemical modifications were made on the surface by adding KOH to obtain Si-OH groups, for the functionalization this was carried out by 3-aminopropyltrimethoxysilane to add NH2 groups on the surface of the biosensor, the activation was with EDC/NHS as a crosslinking agent, Finally, the urease enzyme was immobilized on the surface of the biosensor in an orbital shaker at 100 rpm in PBS and proceeded to detect each of the concentrations of standard heavy metals methylmercury chloride, cadmium, lead, chromium oxide VI, arsenic oxide III and silver iodide at different concentrations. Subsequently, detection was performed on biological samples by taking the internal part of tissues placed in PBS under refrigeration and water samples were measured without treatment. The self-assembly and detection was characterized by FTIR in the region from 370 to 4000 cm−1 taking the region from 1000 to 1200 cm−1, 1500 to 1700 cm−1 and from 2800 to 3100 cm−1 as the most important regions for the principal component analysis, showing that in these regions the characteristic bonds of silicon are present, The functionalization showed the region of the primary and secondary amide and finally the detection was taken as the inhibition of the enzymatic activity, the principal component analysis showed the region where the detection of each heavy metal is performed and corroborates the results obtained in FTIR. Full article
(This article belongs to the Proceedings of The 4th International Electronic Conference on Biosensors)
14 pages, 3237 KiB  
Article
Ecological Response of Enzyme Activities in Watershed Sediments to the Reintroduction of Antibiotics
by Yue Lu, Yongshan Chen, Jinghua Xu, Ying Feng and Jinping Jiang
Water 2024, 16(10), 1393; https://doi.org/10.3390/w16101393 - 14 May 2024
Viewed by 700
Abstract
The impact of antibiotic residue on sediment ecology at the watershed level is not yet fully understood. In this investigation, varying concentrations of oxytetracycline (OTC) and sulfadiazine (SD) were added to the overlying water of both the upper (0–10 cm) and bottom sediment [...] Read more.
The impact of antibiotic residue on sediment ecology at the watershed level is not yet fully understood. In this investigation, varying concentrations of oxytetracycline (OTC) and sulfadiazine (SD) were added to the overlying water of both the upper (0–10 cm) and bottom sediment (20–30 cm) layers at the watershed scale to evaluate the ecological impact on sediment habitats through the analysis of the activities of enzymes, namely urease (UA), alkaline phosphatase (APA), peroxidase (POA), and dehydrogenase (DHA). Results showed that the levels of UA and APA in the bottom sediment layers exceeded those in the top sediment layer upon reintroduction of antibiotics. Conversely, the fluctuations in DHA were notably reduced across various types of antibiotics and exposure concentrations in the bottom sediment layers. Within the top sediment layers, as the concentration of OTC exposure increased, there was a corresponding elevation in POA levels. However, the response of POA initially ascended and subsequently descended with rising SD exposure concentration, although it consistently exceeded the control levels. In contrast, the response of DHA displayed an inverse correlation with OTC exposure concentration but a direct correlation with SD exposure concentration. At the watershed scale, under antibiotic exposure, UA and DHA exhibited significantly higher levels upstream compared to downstream. Conversely, APA and POA appeared relatively stable across the watershed following the reintroduction of antibiotics. Moreover, DHA demonstrated a noticeable decreasing trend with increasing concentrations of OTC exposure. Environmental factors had a predominant influence, exceeding 40%, on enzyme activities during antibiotic reintroduction. Specifically, particle size significantly inhibited enzyme activity, while sediment nutrient conditions, including total carbon, nitrogen, and sulfur content, significantly enhanced enzyme activities. The study suggests that enzyme activities associated with antibiotic reintroduction in watershed sediments are established during stable stages in the bottom sediment layer or downstream sediment environment as part of sedimentary and transport processes. More research is required to explore the maintenance and evolution of antibiotic resistance profiles in the presence of long-term antibiotic residues. Full article
(This article belongs to the Topic Aquatic Environment Research for Sustainable Development)
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21 pages, 6378 KiB  
Article
The Potential for Restoring the Activity of Oxidoreductases and Hydrolases in Soil Contaminated with Petroleum Products Using Perlite and Dolomite
by Jadwiga Wyszkowska, Agata Borowik, Magdalena Zaborowska and Jan Kucharski
Appl. Sci. 2024, 14(9), 3591; https://doi.org/10.3390/app14093591 - 24 Apr 2024
Cited by 2 | Viewed by 550
Abstract
The research focused on assessing the response of oxidoreductases (dehydrogenases and catalase) and hydrolases (urease, acid phosphatase, alkaline phosphatase, arylsulfatase, and β-glucosidase) to diesel oil (DO) and gasoline (G) contamination of soils subjected to phytoremediation with Zea mays. The activity of [...] Read more.
The research focused on assessing the response of oxidoreductases (dehydrogenases and catalase) and hydrolases (urease, acid phosphatase, alkaline phosphatase, arylsulfatase, and β-glucosidase) to diesel oil (DO) and gasoline (G) contamination of soils subjected to phytoremediation with Zea mays. The activity of enzymes constitutes one of the fundamental mechanisms for the removal of contaminants from soil, which have the potential to contaminate not only the soil but also groundwater and water reservoirs. Additionally, correlations between enzyme activity and the basic physicochemical properties of the soil were determined. The interaction of perlite and dolomite with soil enzymes and the cultivated plant was also tested. The study was carried out in a pot experiment, where soil contaminated with DO or G was artificially treated at doses of 0, 8 cm3, and 16 cm3 kg−1. Perlite and dolomite were applied for remediation at doses of 0 and 10 g kg−1 of soil. Zea mays was found to respond to the tested pollutant with a reduction in biomass. DO affected the growth of this plant more than G. DO reduced the yield of aerial parts by 86% and G by 74%. The negative effects of these pollutants on the growth and development of Zea mays were mitigated by both perlite and dolomite. DO exerted greater pressure than G on the activity of oxidoreductases and hydrolases, as well as on the physicochemical properties of the soil. DO enhanced the activity of oxidoreductases and most hydrolases, whereas G inhibited them. The implementation of dolomite intensified the activity of all enzymes, except AcP (acid phosphatase) and Glu (ß-glucosidase), in soil contaminated with DO and G, and also improved its physicochemical properties. Perlite induced less significant effects than dolomite on soil enzymes and the physicochemical properties of the soil. Full article
(This article belongs to the Special Issue Soil Rehabilitation Due to Land Uses)
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16 pages, 3466 KiB  
Article
Effect of Mild Organic Substitution on Soil Quality and Microbial Community
by Yijun Wang, Yu Xu, Lihua Jiang, Yan Yang, Jing Shi, Xilin Guan, Tao Sun, Huanyu Zhao, Yafei Wang and Yumin Liu
Agronomy 2024, 14(5), 888; https://doi.org/10.3390/agronomy14050888 - 24 Apr 2024
Cited by 1 | Viewed by 695
Abstract
Mild organic substitution is advantageous for sustainable agricultural development. In order to determine the proper fertilization strategy, it is essential to investigate the impact of substituting chemical fertilizers with varying levels of organic manure on soil nutrients, microbial communities, and crop productivity. Four [...] Read more.
Mild organic substitution is advantageous for sustainable agricultural development. In order to determine the proper fertilization strategy, it is essential to investigate the impact of substituting chemical fertilizers with varying levels of organic manure on soil nutrients, microbial communities, and crop productivity. Four treatments were implemented: no fertilizer, sole chemical fertilizer, 20% organic manure substitution, and 40% organic manure substitution. Bacterial and fungal communities were characterized through high-throughput sequencing of the 16S rRNA gene V3–V4 region and the V4 region, respectively. The 20% and 40% organic manure substitutions increased soil organic matter (SOM) content, total nitrogen (TN) content, and reduced soil pH compared to the control (CK). The 20% organic manure substitution showed the most significant improvements in soil alkaline phosphatase, urease, and invertase activities. Soil nutrient enhancement increased bacterial alpha diversity, with a milder impact on fungal alpha diversity compared to bacteria. Different fertilization treatments elevated the relative abundance of bacterial Bacteroidetes (8.11%, 21.25%, and 1.88%), Actinomycetes (12.65%, 26.36%, and 15.33%), and fungal Ascomycota (16.19%, 10.44%, and 12.69%), known for degrading recalcitrant organic matter. The sole chemical fertilizer treatment increased the pathogenic Cheatotryiales. Shared species, primarily from bacterial Actinomycetes, Firmicutes, Proteobacteria, and fungal Ascomycota phyla, were found at 20% and 40% organic manure substitution levels. Specifically, the 20% organic manure substitution level promoted the relative abundance of beneficial plant growth-promoting taxa, Oxalobacteraceae and Massilia, and suppressed pathogens, with an increase in the relative abundance of the Purpureocillium genus and Mortierellomycota. These findings suggest that a 20% OF substitution can maintain crop yield, enhance soil nutrients and enzyme activities by fostering beneficial soil bacteria, inhibiting soil-borne pathogens, and refining microbial community structure. Full article
(This article belongs to the Special Issue Effect of Fertilization on Soil Quality)
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16 pages, 1919 KiB  
Article
Machine Learning-Driven Classification of Urease Inhibitors Leveraging Physicochemical Properties as Effective Filter Criteria
by Natalia Morales, Elizabeth Valdés-Muñoz, Jaime González, Paulina Valenzuela-Hormazábal, Jonathan M. Palma, Christian Galarza, Ángel Catagua-González, Osvaldo Yáñez, Alfredo Pereira and Daniel Bustos
Int. J. Mol. Sci. 2024, 25(8), 4303; https://doi.org/10.3390/ijms25084303 - 13 Apr 2024
Viewed by 1214
Abstract
Urease, a pivotal enzyme in nitrogen metabolism, plays a crucial role in various microorganisms, including the pathogenic Helicobacter pylori. Inhibiting urease activity offers a promising approach to combating infections and associated ailments, such as chronic kidney diseases and gastric cancer. However, identifying [...] Read more.
Urease, a pivotal enzyme in nitrogen metabolism, plays a crucial role in various microorganisms, including the pathogenic Helicobacter pylori. Inhibiting urease activity offers a promising approach to combating infections and associated ailments, such as chronic kidney diseases and gastric cancer. However, identifying potent urease inhibitors remains challenging due to resistance issues that hinder traditional approaches. Recently, machine learning (ML)-based models have demonstrated the ability to predict the bioactivity of molecules rapidly and effectively. In this study, we present ML models designed to predict urease inhibitors by leveraging essential physicochemical properties. The methodological approach involved constructing a dataset of urease inhibitors through an extensive literature search. Subsequently, these inhibitors were characterized based on physicochemical properties calculations. An exploratory data analysis was then conducted to identify and analyze critical features. Ultimately, 252 classification models were trained, utilizing a combination of seven ML algorithms, three attribute selection methods, and six different strategies for categorizing inhibitory activity. The investigation unveiled discernible trends distinguishing urease inhibitors from non-inhibitors. This differentiation enabled the identification of essential features that are crucial for precise classification. Through a comprehensive comparison of ML algorithms, tree-based methods like random forest, decision tree, and XGBoost exhibited superior performance. Additionally, incorporating the “chemical family type” attribute significantly enhanced model accuracy. Strategies involving a gray-zone categorization demonstrated marked improvements in predictive precision. This research underscores the transformative potential of ML in predicting urease inhibitors. The meticulous methodology outlined herein offers actionable insights for developing robust predictive models within biochemical systems. Full article
(This article belongs to the Special Issue Computer-Aided Drug Design Strategies)
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14 pages, 880 KiB  
Article
Optimized Centrifugal Partition Chromatography (CPC) Protocol for Isolation of Urease Inhibitors: Magnoflorine and Berberine from Berberis vulgaris Extracts
by Sylwia Nakonieczna, Katarzyna Susniak, Anna Bozhadze, Aneta Grabarska, Anna Głowniak-Lipa, Kazimierz Głowniak and Wirginia Kukula-Koch
Separations 2024, 11(4), 94; https://doi.org/10.3390/separations11040094 - 25 Mar 2024
Viewed by 1356
Abstract
In recent years, an increasing interest in phytotherapy has been observed. Parallel to the research on the total extracts of plant material, numerous studies on the activity of single molecules derived from plants are being conducted to address their mechanisms of action and [...] Read more.
In recent years, an increasing interest in phytotherapy has been observed. Parallel to the research on the total extracts of plant material, numerous studies on the activity of single molecules derived from plants are being conducted to address their mechanisms of action and determine active doses and eventual interactions. Despite this phenomenon, the isolation of individual compounds is a bottleneck due to its difficulty and cost. This work presents the results of a careful optimization of magnoflorine and berberine (isoquinoline alkaloids) recovery from a commonly distributed shrub, Berberis vulgaris, growing in Poland and Georgia, using CPC. Both compounds are known for their numerous medicinal properties, which makes the isolation methodology an important area of research. Additionally, CPC has the ability to isolate high-quality compounds in large quantities, which makes it an effective and easy-to-commercialize method. For a successful separation, the biphasic solvent system composed of hexane, butanol, ethanol, and water in a ratio (3:12:4:16 v/v/v/v) was used in the ascending mode, together with the flow rate of 8 mL/min and rotation speed of 1600 rpm. The method was selective for both compounds, and it delivered good results for both root and stem extracts from the plant. The qualitative composition of alkaloids in the studied extracts determined by HPLC-ESI-QTOF-MS/MS confirmed the presence of berberine, magnoflorine, jatrorhizine, and palmatine alkaloids from the group of isoquinolines. The isolates, magnoflorine and berberine, were subjected to the Helicobacter pylori growth inhibition assay and urease inhibition test to assess whether, next to the previously proved anticancer properties, these compounds are characterized by H. pylori inhibition. MGN was found to exhibit inhibitory potential against urease (IC50 = 25 mg/L). Full article
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20 pages, 6641 KiB  
Article
Physiological Nitrogen Uptake and Utilisation Responses in Two Native Plants from the Qinghai-Tibet Plateau under Different Water and Fertiliser Conditions
by Xiangtao Wang, Chao Zhang, Ningning Zhao, Xingrong Sun, Shuai Hou and Puchang Wang
Agronomy 2024, 14(3), 440; https://doi.org/10.3390/agronomy14030440 - 23 Feb 2024
Cited by 1 | Viewed by 837
Abstract
Drought and poor soil quality are the main characteristics of extreme environments in arctic–alpine areas. Understanding how herbaceous plants in alpine grasslands maintain the normal supply and utilisation of nutrients under different rainfall conditions is key to maintaining population stability. In the present [...] Read more.
Drought and poor soil quality are the main characteristics of extreme environments in arctic–alpine areas. Understanding how herbaceous plants in alpine grasslands maintain the normal supply and utilisation of nutrients under different rainfall conditions is key to maintaining population stability. In the present study, the native plants Poa crymophila and Stipa purpurea of the Qinghai–Tibet Plateau were used to conduct a controlled experiment involving water and fertiliser to analyse their physiological responses in terms of nutrient uptake and utilisation. The results showed that decreased soil moisture increased proline and non-structural carbohydrates in P. crymophila, mainly accumulating in the leaves and stems. Nitrogen (N) addition promoted proline accumulation, whereas nonstructural carbohydrate content decreased. However, the proline and non-structural carbohydrate contents of S. purpurea were less affected by water and fertiliser. Additionally, drought restricted rhizospheric and non-rhizospheric alkaline-hydrolysed N release, increased rapidly available phosphorus (RAP) content in rhizospheric soil, limited root growth, and reduced surface area, root length, and root volume. Both aboveground and underground N fertiliser utilisation rates decreased. Under well-hydrated conditions (WH), high N levels increased rhizospheric alkaline-hydrolysed N and urease activity while inhibiting RAP and activity of alkaline phosphatase contents, thereby limiting root growth and reducing N fertiliser utilisation. The results indicate that both plant species have relatively low overall nutrient requirements that are limited mainly by water availability. The addition of low amounts of fertiliser is beneficial for nutrient release and utilisation, improving their adaptability to arctic–alpine environments and their suitability and superiority in the community. This study has significant implications for nutrient management and ecological restoration measures in arctic–alpine grasslands. Full article
(This article belongs to the Section Soil and Plant Nutrition)
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17 pages, 2610 KiB  
Article
Unveiling Novel Urease Inhibitors for Helicobacter pylori: A Multi-Methodological Approach from Virtual Screening and ADME to Molecular Dynamics Simulations
by Paulina Valenzuela-Hormazabal, Romina V. Sepúlveda, Melissa Alegría-Arcos, Elizabeth Valdés-Muñoz, Víctor Rojas-Pérez, Ileana González-Bonet, Reynier Suardíaz, Christian Galarza, Natalia Morales, Verónica Leddermann, Ricardo I. Castro, Bruna Benso, Gabriela Urra, Erix W. Hernández-Rodríguez and Daniel Bustos
Int. J. Mol. Sci. 2024, 25(4), 1968; https://doi.org/10.3390/ijms25041968 - 6 Feb 2024
Cited by 2 | Viewed by 1515
Abstract
Helicobacter pylori (Hp) infections pose a global health challenge demanding innovative therapeutic strategies by which to eradicate them. Urease, a key Hp virulence factor hydrolyzes urea, facilitating bacterial survival in the acidic gastric environment. In this study, a multi-methodological approach combining [...] Read more.
Helicobacter pylori (Hp) infections pose a global health challenge demanding innovative therapeutic strategies by which to eradicate them. Urease, a key Hp virulence factor hydrolyzes urea, facilitating bacterial survival in the acidic gastric environment. In this study, a multi-methodological approach combining pharmacophore- and structure-based virtual screening, molecular dynamics simulations, and MM-GBSA calculations was employed to identify novel inhibitors for Hp urease (HpU). A refined dataset of 8,271,505 small molecules from the ZINC15 database underwent pharmacokinetic and physicochemical filtering, resulting in 16% of compounds for pharmacophore-based virtual screening. Molecular docking simulations were performed in successive stages, utilizing HTVS, SP, and XP algorithms. Subsequent energetic re-scoring with MM-GBSA identified promising candidates interacting with distinct urease variants. Lys219, a residue critical for urea catalysis at the urease binding site, can manifest in two forms, neutral (LYN) or carbamylated (KCX). Notably, the evaluated molecules demonstrated different interaction and energetic patterns in both protein variants. Further evaluation through ADMET predictions highlighted compounds with favorable pharmacological profiles, leading to the identification of 15 candidates. Molecular dynamics simulations revealed comparable structural stability to the control DJM, with candidates 5, 8 and 12 (CA5, CA8, and CA12, respectively) exhibiting the lowest binding free energies. These inhibitors suggest a chelating capacity that is crucial for urease inhibition. The analysis underscores the potential of CA5, CA8, and CA12 as novel HpU inhibitors. Finally, we compare our candidates with the chemical space of urease inhibitors finding physicochemical similarities with potent agents such as thiourea. Full article
(This article belongs to the Special Issue Computational Medicine and Molecular Drug Design)
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16 pages, 1256 KiB  
Article
Coniferous Honeydew Honey: Antibacterial Activity and Anti-Migration Properties against Breast Cancer Cell Line (MCF-7)
by Małgorzata Dżugan, Ewa Ciszkowicz, Monika Tomczyk, Michał Miłek and Katarzyna Lecka-Szlachta
Appl. Sci. 2024, 14(2), 710; https://doi.org/10.3390/app14020710 - 14 Jan 2024
Cited by 1 | Viewed by 1192
Abstract
Four samples of fir honeydew honey from Podkarpackie labeled with a Protected Designation of Origin symbol were tested in terms of their physicochemical parameters, antioxidant, and antibacterial effects, as well as their anti-migration properties against a breast cancer cell line (MCF-7) and fibroblasts. [...] Read more.
Four samples of fir honeydew honey from Podkarpackie labeled with a Protected Designation of Origin symbol were tested in terms of their physicochemical parameters, antioxidant, and antibacterial effects, as well as their anti-migration properties against a breast cancer cell line (MCF-7) and fibroblasts. The results confirmed the high quality of tested samples regarding the obligatory parameters, as well as the additional indicators used (antioxidant and enzymatic activity), compared to representative rapeseed honey. Among the tested bacterial strains, the greatest effectiveness was demonstrated against Klebsiella pneumoniae and Streptococcus spp. Moreover, the results obtained in the urease inhibition in vitro test suggested the potential use of honeydew honey in the treatment of urease-positive bacterial infections. For the first time, using a scratch test it was found that the Podkarpackie honeydew honey efficiently affected the migration of cancer breast cells, whereas it only slightly inhibited the movement of normal fibroblasts. It can be suggested that the quality of honey guaranteed by the Protected Designation of Origin label could be the key factor of honeydew honey’s bioactivity and its potential medicinal use. Full article
(This article belongs to the Section Food Science and Technology)
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