Biological Activity Tests Research Articles

Can a Small Change in the Heterocyclic Substituent Significantly Impact the Physicochemical and Biological Properties of (Z)-2-(5-Benzylidene-4-oxo-2-thioxothiazolidin-3-yl)acetic Acid Derivatives?

Rhodanine-3-acetic acid derivatives are attractive compounds with versatile effects. What is very important is that compounds of this type have many biological properties. They are tested, among others, as fluorescent probes for bioimaging and aldose reductase inhibitors. Rhodanine-3-acetic acid derivatives also have antibacterial, antifungal and anticancer activity. The presented work demonstrates that a slight change in the five-membered heterocyclic substituent significantly affects the properties of the compounds under consideration. Three rhodanine-3-acetic acid derivatives (A-1-A-3) were obtained in the Knoevenagel condensation reaction with good yields, ranging from 54% to 71%. High thermal stability of the tested compounds was also demonstrated above 240 °C. The absorption and emission maxima in polar and non-polar solvents were determined. Then, the possibility of using the considered derivatives for fluorescence bioimaging was checked. Compounds A-1 and A-2 were successfully used as fluorescent dyes of fixed cells of mammalian origin. In addition, biological activity tests against bacteria and fungi were carried out. Our results showed that A-1 and A-2 showed the most excellent antimicrobial activity among the newly synthesized compounds, especially against Gram-positive bacteria.

Discovery of novel Akt1 inhibitors by an ensemble-based virtual screening method, molecular dynamics simulation, and in vitro biological activity testing.

Akt1, as an important member of the Akt family, plays a controlled role in cancer cell growth and survival. Inhibition of Akt1 activity can promote cancer cell apoptosis and inhibit tumor growth. Therefore, in this investigation, a multilayer virtual screening approach, including receptor-ligand interaction-based pharmacophore, 3D-QSAR, molecular docking, and deep learning methods, was utilized to construct a virtual screening platform for Akt1 inhibitors. 17 representative compounds with different scaffolds were identified as potential Akt1 inhibitors from three databases. Among these 17 compounds, the Hit9 exhibited the best inhibitory activity against Akt1 with inhibition rate of 33.08% at concentration of 1μM. The molecular dynamics simulations revealed that Hit9 and Akt1 could form a compact and stable complex. Moreover, Hit9 interacted with some key residues by hydrophobic, electrostatic, and hydrogen bonding interactions and induced substantial conformation changes in the hinge region of the Akt1 active site. The average binding free energies for the Akt1-CQU, Akt1-Ipatasertib, and Akt1-Hit9 systems were - 34.44, - 63.37, and - 39.14kJ mol-1, respectively. In summary, the results obtained in this investigation suggested that Hit9 with novel scaffold may be a promising lead compound for developing new Akt1 inhibitor for treatment of various cancers with Akt1 overexpressed.

New cyclotriphosphazenes with butylated oxyanisole motif; synthesis, characterization and biological properties

In the present work, new cyclotriphosphazene derivatives containing butylated oxyanisole (BA) group (3, 4a/b, 6a/b, 7, 11a/b and 12) were synthesized and characterized with using elemental analysis, mass, and NMR (1H and 31P) spectroscopic techniques in detailed. The molecular and crystal structure of compound 3 was also determined by single-crystal X-ray crystallography. The antimicrobial activities of the compounds (3, 7 and 12) were evaluated against strains of Staphylococcus aureus ATCC 29213 as Gram positive cocci, Bacillus cereus DSMZ 4312 as Gram positive bacilli, Escherichia coli ATCC 8739 as Gram negative bacilli, and Candida albicans ATCC 10231, a dimorphic yeast species representing fungi as well as antioxidant activities of these compounds. In the biological and antioxidant activity tests carried out, compound 3 stood out with both antibacterial and antioxidant activity compared to other compounds.

Comparative Analysis of Different Natural Polymers as Coating Agents for Freeze-Dried Microencapsulation of Cosmos caudatus Kunth Compounds.

The flavonoid compounds in C. caudatus K., known for their various benefits, are prone to quick degradation, leading to reduced biological activity. This research aimed to evaluate the types of coatings: gum Arabic (GA), maltodextrin (MD), and a combination of both (MDGA) in C. caudatus K. extract microcapsules. The extract of C. caudatus K. was encapsulated by different coating materials, GA, MD, and MDGA, and then dried using a freeze-drying technique. The evaluation was carried out by comparing the encapsulation efficiency values, biological activity, and release tests of each type of microcapsule coating. The research results indicate that coating agents have impacts significantly at p < 0.05 on efficiency encapsulation. Flavonoids were retained up to 79.67% by the MDGA coating, compared with 72.8% and 47.66%a retained by single GA and MD coatings, respectively. The results of the encapsulation efficiency are supported by the results of characterization using a scanning electron microscope (SEM), where MDGA has rounder shapes with smoother surfaces compared with a single coating alone, like GA or MD. In addition, by particle size analysis using a particle size analyzer (PSA), the average sizes of MDGA, GA, and MD microcapsules were shown at 154.13 µm, 152 µm, and 166.81 µm, respectively. The three microcapsules showed an order of activities as MDGA > GA > MD coatings in alpha-amylase inhibition assay. Similar results were also shown in the antioxidant assay, which demonstrated that the three microcapsules had moderate antioxidant activities, again in the order of MDGA > GA > MD. The three different coating types showed greater release at pH 7.4 compared to those at pH 2.2 in the controlled release test, which ran from 30 to 120 min. In summary, freeze-drying microencapsulation using biodegradable polymers was identified as a viable method for harnessing the health benefits of C. caudatus K. extracts. This process produced a convenient powder form that could be used in drug delivery systems. The use of MDGA mixed coating resulted in better impact based on %EE value and biological activity, as well as improved characteristics of microcapsules compared with single coating.

Bioinorganic chemistry of shepherin II complexes helps to fight Candida albicans?

The fungal cell wall and cell membrane are an important target for antifungal therapies, and a needle-like cell wall or membrane disruption may be an entirely novel antifungal mode of action. In this work, we show how the coordination of Zn(II) triggers the antifungal properties of shepherin II, a glycine- and histidine-rich antimicrobial peptide from the root of Capsella bursa-pastoris. We analyze Cu(II) and Zn(II) complexes of this peptide using experimental and theoretical methods, such as: mass spectrometry, potentiometry, UV–Vis and CD spectroscopies, AFM imaging, biological activity tests and DFT calculations in order to understand the correlation between their metal binding mode, structure, morphology and biological activity. We observe that Zn(II) coordinates to Shep II and causes a structural change, resulting in fibril formation, what has a pronounced biological consequence – a strong anticandidal activity. This phenomenon was observed neither for the peptide itself, nor for its copper(II) complex. The Zn(II) – shepherin II complex can be considered as a starting point for further anticandidal drug discovery, which is extremely important in the era of increasing antifungal drug resistance.

Thymol-Modified Oleic and Linoleic Acids Encapsulated in Polymeric Nanoparticles: Enhanced Bioactivity, Stability, and Biomedical Potential.

Unsaturated fatty acids, such as oleic acid (OA) and linoleic acid (LA), are promising antimicrobial and cytostatic agents. We modified OA and LA with thymol (TOA and TLA, respectively) to expand their bioavailability, stability, and possible applications, and encapsulated these derivatives in polymeric nanoparticles (TOA-NPs and TLA-NPs, respectively). Prior to synthesis, we performed mathematical simulations with PASS and ADMETlab 2.0 to predict the biological activity and pharmacokinetics of TOA and TLA. TOA and TLA were synthesized via esterification in the presence of catalysts. Next, we formulated nanoparticles using the single-emulsion solvent evaporation technique. We applied dynamic light scattering, Uv-vis spectroscopy, release studies under gastrointestinal (pH 1.2-6.8) and blood environment simulation conditions (pH 7.4), and in vitro biological activity testing to characterize the nanoparticles. PASS revealed that TOA and TLA have antimicrobial and anticancer therapeutic potential. ADMETlab 2.0 provided a rationale for TOA and TLA encapsulation. The nanoparticles had an average size of 212-227 nm, with a high encapsulation efficiency (71-93%), and released TOA and TLA in a gradual and prolonged mode. TLA-NPs possessed higher antibacterial activity against B. cereus and S. aureus and pronounced cytotoxic activity against MCF-7, K562, and A549 cell lines compared to TOA-NPs. Our findings expand the biomedical application of fatty acids and provide a basis for further in vivo evaluation of designed derivatives and formulations.

Metabolite Profiling of Allium hookeri Leaves Using UHPLC-qTOF-MS/MS and the Senomorphic Activity of Phenolamides.

The plant Allium hookeri, a member of the Allium genus, has a rich history of culinary and medicinal use. Recent studies have unveiled its potent antioxidant and anti-inflammatory properties. While research on A. hookeri has demonstrated its neuroprotective and anti-neuroinflammatory effects, the specific bioactive compounds responsible for these effects remain unidentified in prior research. This study utilized an untargeted metabolomic approach, employing HRESI-qTOF MS/MS-based molecular networking, to comprehensively profile the chemical composition of metabolites in A. hookeri and identify new compounds within the plant. As a result, ten compounds, comprising one novel flavonoid (2) and nine known compounds (1 and 3-10), were isolated and identified through NMR analysis. The inhibitory effects of all isolated compounds on the senescent cell-associated secretory phenotype (SASP), which is pivotal in neuroprotective actions, were evaluated. Biological activity testing revealed N-trans-feruloyltyramine (7) to be the most potent compound, effectively inhibiting SASP markers and contributing to the senomorphic activities of A. hookeri. These findings underscore the potential of phenolamides from A. hookeri as a promising source of bioactive compounds for mitigating senescence-associated diseases.

The Identification and Role of the Key Mycotoxin of Pestalotiopsis kenyana Causing Leaf Spot Disease of Zanthoxylum schinifolium.

Leaf spot is a common disease of Zanthoxylum schinifolium (Z. schinifolium), which can seriously harm the plant's ability to grow, flower, and fruit. Therefore, it is important to identify the mechanism of leaf spot caused by Pestalotiopsis kenyana (P. kenyana) for thorough comprehension and disease control. In this study, to verify whether the mycotoxins produced by P. kenyana cause leaf spot disease, the best medium for P. kenyana, namely PDB, was used. The mycotoxins were determined by ammonium sulfate precipitation as non-protein substances. The crude mycotoxin of P. kenyana was prepared, and the optimal eluent was eluted with petroleum either/ethyle acetate (3:1, v/v) and purified by silica gel column chromatography and preparative high-performance liquid chromatography to obtain the pure mycotoxins PK-1, PK-2, and PK-3. The PK-3 had the highest toxicity to Z. schinifolium, which may be the primary mycotoxin, according to the biological activity test using the spray method. The physiological and biochemical indexes of Z. schinifolium plants treated with PK-3 mycotoxin were determined. Within 35 days after mycotoxin treatment, the results showed that the protein content and malondialdehyde content of leaves increased over time. The soluble sugar and chlorophyll content decreased over time. The superoxide dismutase activity and catalase activity of the leaves increased first and then decreased, and the above changes were the same as those of Z. schinifolium inoculated with the spore suspension of the pathogen. Therefore, it is believed that the mycotoxin pestalopyrone could be a virulence factor that helps P. kenyana induce the infection of Z. schinifolium. In this study, the pathogenic mechanism of Z. schinifolium leaf spot was discussed, offering a theoretical foundation for improved disease prevention and control.

Preparation of zein-grafted mesoporous silica nanoparticles for improving Lambda-cyhalothrin insecticidal activity and biosafety

Currently, stimuli-responsive pesticide carriers can effectively enhance the insecticidal effectiveness against target pests and safety to nontarget organisms, and further reduce environmental pollution. In this work, a pesticide delivery system (LCN@MSN-SS-Zein) based on pH and redox dual-stimuli-responsive was prepared by loading Lambda-cyhalothrin (LCN) onto biodegradable disulfide-functionalized mesoporous silica nanoparticles and combining with gatekeeper zein. The results showed that LCN@MSN-SS-Zein had a high pesticide loading (24.7%, w/w). The nanoparticles have excellent pH and redox dual response behavior and have significant controlled release characteristics. Under the stimulation of pH and glutathione, the disulfide bond and zein structure of the nanoparticles are decomposed to release LCN on demand. Compared with LCN technical, the stability of LCN@MSN-SS-Zein nanoparticles under ultraviolet light was significantly enhanced, and the adhesivity of these nanoparticles on the cabbage leaf surface was significantly improved. Biological activity tests showed that LCN@MSN-SS-Zein nanoparticles had higher insecticidal activity against Spodoptera exigua than Lambda-cyhalothrin emulsion oil in water (LCN@EW), and the control effect was more lasting, while the toxicity to zebrafish was significantly reduced. In addition, MSN-SS-Zein nanoparticles were safe for the growth of cabbage and had good biocompatibility. Therefore, LCN@MSN-SS-Zein nanoparticles provide a new strategy for effective pest control and have broad application prospects.

In Silico Estimation of the Safety of Pharmacologically Active Substances Using Machine Learning Methods: A Review

Scientific relevance. Currently, machine learning (ML) methods are widely used in the research and development of new pharmaceuticals. ML methods are particularly important for assessing the safety of pharmacologically active substances early in the research process because such safety assessments significantly reduce the risk of obtaining negative results in the future.Aim. This study aimed to review the main information and prediction resources that can be used for the assessment of the safety of pharmacologically active substances in silico.Discussion. Novel ML methods can identify the most likely molecular targets for a specific compound to interact with, based on structure–activity relationship analysis. In addition, ML methods can be used to search for potential therapeutic and adverse effects, as well as to study acute and specific toxicity, metabolism, and other pharmacodynamic, pharmacokinetic, and toxicological characteristics of investigational substances. Obtained at early stages of research, this information helps to prioritise areas for experimental testing of biological activity, as well as to identify compounds with a low probability of producing adverse and toxic effects. This review describes free online ML-based information and prediction resources for assessing the safety of pharmacologically active substances using their structural formulas. Special attention is paid to the Russian computational products presented on the Way2Drug platform (https://www.way2drug.com/dr/).Conclusions. Contemporary approaches to the assessment of pharmacologically active substances in silico based on structure–activity relationship analysis using ML methods provide information about various safety characteristics and allow developers to select the most promising candidates for further in-depth preclinical and clinical studies.

Identification of Bioactive Solutions of Corn Silk (Zea mays L.) Extract and Biological Activity Test By Bioinformatics

Corn silk (Zea mays L.) is an agricultural by-product that is discarded as agricultural waste. Corn silk has secondary metabolite compounds that have the potential to become useful bioactive compounds. The purpose of this study is to recognize the bioactive potential of corn hair through compound identification and biological activity. The method used is preparation and extraction by maceration method followed by identification of compounds through LC-MS analysis method and Phytochemical test, bioinformatic PASS test based on data through PubChem, ChemSpider, and way2drug web. The results obtained from corn silk have a group of active compounds, including alkaloids, flavonoids, saponins, steroids and triterpenoids. Analysis of potential bioactivity received Acaciin compounds have high antioxidant bioactivity with a Pa value of 0.815, 2-arachidonoylglycerol has high potential antiinflammatory bioactivity with a Pa value of 0.736 and 1,2-di-O-methyl-4-[(2R)-2,4-dihydro butyramide shows moderate possible antibacterial activity with a Pa value of 0.643. This study concludes that corn silk has high bioactive potential as an antioxidant, anti-inflammatory and antibacterial.

Compound Characterization and Evaluation of Antioxidant Potential of Ethanol Extract Spatholobus littoralis Hassk in Kolaka, Southeast Sulawesi, Indonesia

The bajakah tampala plant (Spahtolobus littoralis Hassk) has been traditionally believed by the public to cure cancer, tumors, heart disease, stroke, and diabetes. However, empirically the public does not yet know the chemical compound content and there have been no studies on biological activity tests, especially the antioxidants of bajakah tampala from Kolaka, Southeast Sulawesi. The aim of this research is a qualitative analysis of the chemical compounds of the ethanol extract of bajakah tampala roots and testing of antioxidant activity. Analysis of the chemical compounds of the ethanol extract of bajakah tampala roots using an FT-IR spectrophotometer and LC-MS/MS. The antioxidant activity of the bajakah tampala root ethanol extract was tested using the DPPH immersion method and the absorption was measured using a UV-Viss spectrophotometer and using the positive control quercetin. The results of the research showed that the ethanol extract of bajakah tampala roots had 8 chemical components that were detected, namely compound 1 apocynoside I, compound 2 quercetin, compound 3 hexosylphingosine, compound 4 3-hydroxy-7-methoxybaicalein, compound 5 momor-cerebroside I, compound 6 ambronal, compound 7 stigmastan-3,6-dione, and compound 8 trilaurin. The ethanol extract of bajakah tampala roots has an antioxidant activity of 21.75 µg/mL which is lower, compared to the antioxidant activity of quercetin of 2.91 µg/mL as a positive control, however the antioxidant activity of the ethanol extract of bajakah tampala roots is still included in the very strong category.

The In vitro biological activity testing of Vitex doniana bark extract anf Flueggea virosa root extract against Taenia solium metacestodes

Taenia solium, the pork tapeworm, is a foodborne parasite of global concern it affects more than fifty million people globally, with more than 80% of these being in the developing world. Infection of the brain with larval stages (metacestodes) leads to neurocysticercosis, a leading cause of epilepsy in endemic areas of the world where pig rearing is common. People in pig-rearing communities rely on local herbs for their primary health care. Exploring the use of these herbs as anthelmintics will give insights into the biological activity of locally available herbs and open up avenues for more research on local herbs. This study aimed to determine the in-vitro anthelminthic activity of locally used anti-parasitic herbs, namely Vitex doniana bark extract and Flueggea virosa root extract against T. solium metacestodes. An experimental in-vitro study using intact T. solium metacestodes with full bladder walls was conducted to check for the cytocidal activity of the locally available herbs of V. doniana bark extract and F. virosa outer root cover extract. Non-evagination of metacestodes at incubation post-treatment was used as an indicator of the extract's activity against the metacestode. Treatment with praziquantel was used as a positive control. The herbs (V. doniana and F. virosa) and drug extracts (Praziquantel) were tested in five different concentrations. Vitex doniana at a concentration of 50μg/ ml resulted in an evagination of 64%, while F. virosa had 52% at the same concentration. Vitex doniana and F. virosa showed a dose-dependent response: the higher the dose, the higher the biological activity. This study showed an association between T. solium metacestodes' response to V. doniana and praziquantel (Chi-square = 29.63 versus tabulated value 3.84), indicating that there was an association between exposure of metacestodes to the treatment of V. doniana and Praziquantel. The same was observed with F. virosa and praziquantel (Chi-square = 42.28). Vitex doniana showed more biological activity than F. virosa, but both had at least biological activities above 50%. This shows that both herbs have the potential to be anthelmintics against T. solium metacestodes and are recommended to be explored further in animal models for activity against the adult tapeworm.

Synthesis of intermediate derivatives from Schweinfurthin G using chiral ionic liquid

Schweinfurthins possess a wide diversity of important biological and pharmacological activities. To date, more than fifty schweinfurthins and their analogues have been prepared for the investigation of structure-function relationships. Schweinfurthin G, one of the most representative of schweinfurthins containing the hexahydroxanthene moiety, was found to strongly inhibit the growth of cancer cell lines when evaluated on the U87 cell line (EC50 of 0.04 µM), and on the KB cell line (IC50 of 0.06 µM). Ionic liquids have been regarded as “solvents of the future” and applied in various fields. They have been utilized most widely in modern organic synthesis as an environmentally friendly alternative to conventional organic solvents and catalysts due to their flexible, nonvolatile, noncorrosive, low viscous properties and they still maintain similar and sometimes enhanced chemical selectivity and reactivity of organic reactions. In this paper, we present the synthesis of intermediate compounds 2 and 3, which are the key compounds for synthesizing the derivatives of schweinfurthin G using chiral ionic liquid. These compounds are the key blocks to further synthesize schweinfurthin G derivatives for biological activity tests.

Borophosphate glasses as active agents for antimicrobial hydrogels

Herein we report the synthesis of transition-metal-free potassium borophosphate glasses and their application as bactericidal and bacteriostatic material. The antimicrobial activity was achieved through a simple change in the molar ratio of boron and phosphorus atoms, making borophosphate glass soluble in water. The glasses were analyzed by X-ray powder diffraction, Raman spectroscopy, laser-induced breakdown spectroscopy, and water absorption. The addition of a boron compound is required to obtain potassium-based phosphate glasses. Moreover, the change in the phosphorus and boron molar ratio (P/B), 2, 1 or 0.5 affects the glass solubilization in water, which increases with the phosphorus content. The glass materials were submitted to tests of biological activity against the bacteria Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa. These water-soluble borophosphate glasses were employed in the development of hydrogel formulations using Carbopol®. Phosphorous-rich samples at a concentration of 15 % (w/w) in hydrogel showed better antimicrobial activity against S. aureus and E. coli, when compared to other samples, including commercial alcohol hand sanitizer gel, with an average size of the inhibition halo of 24.02±1.43 and 19.24±1.63mm, respectively.

Isolation, Structural Characteristics Analysis of a Vigna unguiculata Polysaccharide VUP80-3 and Its Protective Effect on GES-1 Cells In Vitro.

Cowpea (Vigna unguiculata) is one of the main edible legume vegetables in China, and it can improve spleen and stomach function. A polysaccharide component (VUP80-3) has been isolated from V. unguiculata in this study. The average molecular weight of VUP80-3 is 6.43 × 104 Da, and the main monosaccharide group is glucose. The mass ratio of monosaccharide groups in the polysaccharide was glucose:galactose:arabinose:rhamnose:xylose:mannose:fucose = 152.36:24.50:16.53:8.13:1.26:0.97:0.82. NMR analysis showed that VUP80-3 has →4)-α-D-Galp (1→ and →4)-α-D-Glcp(1→ main chain and →3,4)-β-D-Glcp(1→, →4,6)-α-D-Glcp(1→ branch chains, and the terminal sugar is α-D-Glcp(1→. Biological activity test results showed that VUP80-3 at 1000 μg·mL-1 significantly increased the activity of ethanol injured GES-1 cells (p < 0.01) and significantly reduced reactive oxygen species (ROS) in ethanol injured GES-1 cells and inflammatory factors (IL-8, IL-1β and TNF-α,) in GES-1 cells. This compound also reduced the apoptosis rate (p < 0.05), thereby significantly reducing the oxidative damage caused by ethanol in GES-1 cells. Therefore, VUP80-3 is a potential drug to protect the gastric mucosa from damage.

The best of both worlds? Rattlesnake hybrid zones generate complex combinations of divergent venom phenotypes that retain high toxicity

Studying the consequences of hybridization between closely related species with divergent traits can reveal patterns of evolution that shape and maintain extreme trophic adaptations. Snake venoms are an excellent model system for examining the evolutionary and ecological patterns that underlie highly selected polymorphic traits. Here we investigate hybrid venom phenotypes that result from natural introgression between two rattlesnake species that express highly divergent venom phenotypes: Crotalus o. concolor and C. v. viridis. Though not yet documented, interbreeding between these species may lead to novel venom phenotypes with unique activities that break the typical trends of venom composition in rattlesnakes. The characteristics of these unusual phenotypes could unveil the roles of introgression in maintaining patterns of venom composition and variation, including the near ubiquitous dichotomy between neurotoxic or degradative venoms observed across rattlesnakes. We use RADseq data to infer patterns of gene flow and hybrid ancestry between these diverged lineages and link these genetic data with analyses of venom composition, biological activity, and whole animal model toxicity tests to understand the impacts of introgression on venom composition. We find that introgressed populations express admixed venom phenotypes that do not sacrifice biological activity (lethal toxicity) or overall abundance of dominant toxins compared to parental venoms. These hybridized venoms therefore do not represent a trade-off in functionality between the typical phenotypic extremes but instead represent a unique combination of characters whose expression appears limited to the hybrid zone.

The Influence of Logging Equipment on the Content, Stock and Stratification Coefficient of Elements of the Mineral Nutrition of Plants in the Soils of the Taiga Zone of Karelia

This study was carried out in the territories of Northern Europe, in the middle taiga subzone of Karelia. The paper presents the results of a study of an experiment on logging to study the impact of controlled logging using supervised logging with controlling cutting (SLCC) and conventional logging (CL) on the properties of soils (horizons O, E and BF) in a spruce forest 15 years after logging. Virgin forest (VF) was used as a control. The volume weight of soils, the contents of carbon, nitrogen and potassium in different soil layers (layers O, E and BF), as well as reserves of C, N and K and their stratification coefficients SRs (SR1 [O:E], SR2 [O:BF] and SR3 [E:BF]) were studied. The results showed a tendency to increase the volume weight of soils of anthropogenically disturbed (CL and SLCC) areas can be measured. The obtained data demonstrated that there was no sharp change in the contents or stocks of the studied elements between the anthropogenically disturbed (CL and SLCC) and undisturbed areas (VF). The largest reserves of carbon, nitrogen and potassium were noted in the upper horizons of the soils of all sites, averaging 35.6, 1.27 and 0.073 t/ha, respectively. In the lower horizons of the studied soils, the values were lower. The values of the stratification coefficients in the studied soils were arranged in decreasing order as SR2 &gt; SR1 &gt; SR3. At the same time, the general trend of unidirectional changes in the SR values for carbon and potassium in soils was noted; the data for nitrogen were somewhat different. The results showed a marked decrease in SOC concentration with an increase in soil depth. Higher rates of cellulose decomposition were observed in anthropogenically disturbed areas (CL—69.0 ± 3.6%; SLCC—57.4 ± 3.5%) compared with virgin forest (VF) (53.7 ± 3.1%), which is consistent with the results of other studies in the taiga zone. The data obtained indicate the importance of a more accurate assessment of the contents and stocks of elements, as well as the need to use tests for soil biological activity.

Promotion of droplet deposition, diffusion-wetting and retention on hydrophobic surfaces by nonionic star-shaped oligomeric surfactants

Massive wastage of pesticides has caused significant environmental pollution and economic loss. However, existing strategies to control loss of pesticides are complex or step-specific. Here, nonionic star-shaped surfactants that can simultaneously achieve comprehensive regulation of deposition, diffusion-wetting and retention are designed and synthesized, which greatly improve the utilization efficiency of pesticides while reducing environmental risks. Structure–activity relationships for the surfactants were elucidated, and their interactions with hydrophobic surfaces were studied in detail. The results show that the addition of nonionic star-shaped oligomeric surfactant to a solution decreased droplet bouncing, increased the diffusion-wetting area, slowed droplet evaporation; and the surfactant III-8b showed the best performance. On the basis of these results, III-8b was used as a synergist for Glyphosate-isopropylammonium 41 % AS. The biological activity test showed that the herbicidal activities of the surfactant III-8b-containing glyphosate solution against Pharbitis nil (L.) Choisy and Echinochloa crusgalli (L.) were substantially better than the activities in the absence of surfactant.

Roles of Anti-Inflammatory Active Ingredients of Saussurea costus in Silico approach as Adjuvant Therapy in COVID-19 Cases

SARS-CoV-2 (COVID-19) remains a very high risk to this date. The COVID-19 mortality rate is relatively high since it potentially causes various complications and cytokine storms, thereby increasing the mortality rate of those infected. Consumption of healthy food/drink is one of the means to boost the immune system and prevent COVID-19 infection. One of the interesting plants to use in this case is Saussurea costus. This plant contains active ingredients that can serve as anti-inflammatory, antitumor, antibacterial, antiseptic, antifungal agents, etc. However, studies on the role of the active ingredients as an anti-inflammatory agent to treat COVID-19, prevent cytokine storms, and improve COVID-19 patient outcomes are rarely found. In this in silico study, a total of 75 compounds in Saussurea costus were analized and five of which showed the greatest potential as the drug candidates, namely isoalantolactone, isozaluzanin C, arbusculin a, β-costic acid, and picriside B. Three target proteins were utilized in this study, including IL-6R, NFKB1, and TNFR1. The ligand samples were minimized before the molecular simulation process, and then the target proteins were sterilized. Furthermore, biological activity tests were conducted on the (anti-inflammatory and immunosuppressant) drug candidate compounds, followed by a druglikeness analysis, and ended with blind dockings to screen the potential compounds of the natural ingredients. The analysis of the docking results was performed using LigPlot+. The analysis results signified that according to the predicted probability with medium confidence (Pa &gt; 0.3), all of the drug candidate compounds of Saussurea costus in silico indicated biological activities as anti-inflammatory and immunosuppressant agents, which could be categorized as drug-like molecules. In addition, the molecular docking analysis results in this study suggested that the five active compounds of Saussurea costus showed an affinity for the aforementioned target proteins. Among the five active compounds, picriside B had the lowest binding affinity for IL-6R, NFKB1, and TNFR1, with total energies of -6.3kcal/mol, - 6.5kcal/mol, and -9.0 kcal/mol, respectively. In addition, picriside B also demonstrated the most interactions with all of the target proteins. This compound was able to form hydrophobic and hydrogen bonds with the three target proteins. The other four active compounds could be potentially utilized as adjuvant therapy for COVID-19 because these compounds had an affinity for and many chemical bond interactions with the three target proteins.