SwissADME and pkCSM Webservers Predictors: an integrated Online Platform for Accurate and Comprehensive Predictions for In Silico ADME/T Properties of Artemisinin and its Derivatives

Kompleksnoe Ispolzovanie Mineralnogo Syra = Complex Use of Mineral Resources, Journal Year: 2022, Volume and Issue: 325(2), P. 14 - 21

Published: Nov. 28, 2022

In vivo ADME testing is costly, time-consuming, and puts animal lives at risk, whereas in silico safer, simpler, faster. This study will use methodologies from SwissADME pkCSM as an integrated online platform for accurate comprehensive predictions to determine Silico ADME/T Properties of Artemisinin its Derivatives. The investigated compounds' structures were translated into canonical SMILES format then submitted the webserver tools, which provide free access different properties compounds. A compound's characteristics are critical future results obtained be beneficial researchers. Additionally, this give great guidance show that chemical alterations reference molecule artemisinin can enhance ADMET capabilities. webservers used work free, several comparison trials performed better than a number other frequently methods. designing or engineering novel drug primarily requires knowledge features new compound.

Language: Английский

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A glance at the chemodiversity of Ocimum species: Trends, implications, and strategies for the quality and yield improvement of essential oil

Phytochemistry Reviews, Journal Year: 2021, Volume and Issue: 21(3), P. 879 - 913

Published: Aug. 2, 2021

Language: Английский

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In Silico ADME/T Properties of Quinine Derivatives using SwissADME and pkCSM Webservers

International Journal of TROPICAL DISEASE & Health, Journal Year: 2021, Volume and Issue: unknown, P. 1 - 12

Published: Aug. 3, 2021

Aim: Malaria is among the most devastating and widespread tropical parasitic diseases. To overcome antimalarial drug resistance, new drugs need to be developed. This study designed establish pharmacokinetic profile toxicity of nine quinine derivatives as potential using in silico approaches by SwissADME pkCSM. Methodology: The structures investigated compounds were translated into canonical SMILES format then submitted web tool that gives free access physicochemical properties, pharmacokinetics, drug-likeness medicinal chemistry friendliness compounds, pkCSM webserver for predicting optimizing properties. Results: mainly used predict properties their revealed all have good bioavailability satisfied Lipinski’s rule five. results on absorption, distribution, metabolism, excretion show a they are safe since belong class 4 Globally Harmonized System (300 < Category ≤ 2000 mg/kg/day). Conclusion: Drug-likeness ADME/T predictions candidates oral formulation thus can broader context overcoming development resistance Plasmodium protozoans against currently treat malaria. As future prospects, further studies bioevaluation needed elucidate pharmacological activities.

Language: Английский

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Flavonoids derived from medicinal plants as a COVID‐19 treatment

Phytotherapy Research, Journal Year: 2024, Volume and Issue: 38(3), P. 1589 - 1609

Published: Jan. 29, 2024

Abstract The severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) causes COVID‐19 disease. Through its viral spike (S) protein, the virus enters and infects epithelial cells by utilizing angiotensin‐converting enzyme as a host cell's receptor protein. pandemic had profound impact on global public health economies. Although various effective vaccinations medications are now available to prevent treat COVID‐19, natural compounds derived from medicinal plants, particularly flavonoids, demonstrated therapeutic potential Flavonoids exhibit dual antiviral mechanisms: direct interference with invasion inhibition of replication. Specifically, they target key molecules, proteases, involved in infection. These showcase significant immunomodulatory anti‐inflammatory properties, effectively inhibiting inflammatory cytokines. Additionally, emerging evidence supports flavonoids mitigate progression individuals obesity positively influencing lipid metabolism. This review aims elucidate molecular structure SARS‐CoV‐2 underlying mechanism action virus. study evaluates anti‐SARS‐CoV‐2 properties exhibited flavonoid compounds, specific interest their mechanisms action, applications for prevention treatment COVID‐19. Nevertheless, portion existing knowledge is based theoretical frameworks findings vitro investigations. Further research required better assess effectiveness combating SARS‐CoV‐2, particular emphasis vivo clinical

Language: Английский

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In silico studies on the interaction of four cytotoxic compounds with angiogenesis target protein HIF-1α and human androgen receptor and their ADMET properties

Bulletin of the National Research Centre/Bulletin of the National Research Center, Journal Year: 2022, Volume and Issue: 46(1)

Published: April 13, 2022

Abstract Background Cancer is a significant public health problem worldwide and constitutes the second leading cause of death after cardiovascular disease. This study was thus designed to identify new natural compounds from Malagasy medicinal plants traditionally used treat cancer. Methods In silico analyses by molecular docking model ligand–protein interactions, SwissADME ADMET webservers establish pharmacokinetic profile four investigated in interaction with angiogenesis target protein HIF-1α/breast cancer (PDB ID: 3KCX) human androgen receptor/prostate 1E3G) were performed. Results The results show that HIF-1α receptor has best binding energy when it interacts compound 1 (1′,4-dihydroxy-2,3′-dimethyl-1,2′-binapthyl-5,5′,8,8′-tetraone: − 8.49 kcal/mol) followed 3 [(E)-5,6-dimethyl-2-(2-methyl-3-(prop-1-enyl)phenyl)-2H-chromene: -8.43 kcal/mol], 2 (6′-ethoxy-1′3′-dihydroxy-4,6-dimethyl-1,2′-binaphthyl-2,5′,8,8′-tetraone: 7.80 4 (methyl 10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate: 7.63 kcal/mol). 1E3G displayed poor affinity all tested value above 11.99 kcal/mol (co-crystal). Based on H-bonding interaction, ligands good pharmacophore profiles both targets 3KCX 1E3G. Ligand does not interact selected receptors via hydrogen bonds. these phyto-compounds revealed they are orally active safe. They isolated their chemical structures elucidated previously our team using chromatographic spectroscopic techniques (LC/MS/NMR). Conclusions can be considered as hits since addition thermodynamic stability receptors; presented could useful an alternative therapy breast prostate offers strong potential developing new, cost-effective, safe plant-based drugs against

Language: Английский

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Molecular docking and molecular dynamics simulation studies of the interaction of anti-oral cancer plant Curcuma longa derived-compounds with human epidermal growth factor receptor 2

Journal of Proteins and Proteomics, Journal Year: 2024, Volume and Issue: 15(3), P. 491 - 507

Published: July 16, 2024

Language: Английский

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Identification of host genomic biomarkers from multiple transcriptomics datasets for diagnosis and therapies of SARS-CoV-2 infections

PLoS ONE, Journal Year: 2023, Volume and Issue: 18(3), P. e0281981 - e0281981

Published: March 13, 2023

The pandemic of COVID-19 is a severe threat to human life and the global economy. Despite success vaccination efforts in reducing spread virus, situation remains largely uncontrolled due random mutation RNA sequence acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which demands different variants effective drugs. Disease-causing gene-mediated proteins are usually used as receptors explore drug molecules. In this study, we analyzed two RNA-Seq one microarray gene expression profile datasets by integrating EdgeR, LIMMA, weighted co-expression network robust rank aggregation approaches, revealed SARS-CoV-2 infection causing eight hub-genes (HubGs) including HubGs; REL, AURKA, AURKB, FBXL3, OAS1, STAT4, MMP2 IL6 host genomic biomarkers. Gene Ontology pathway enrichment analyses HubGs significantly enriched some crucial biological processes, molecular functions, cellular components signaling pathways that associated with mechanisms infections. Regulatory analysis identified top-ranked 5 TFs (SRF, PBX1, MEIS1, ESR1 MYC) miRNAs (hsa-miR-106b-5p, hsa-miR-20b-5p, hsa-miR-93-5p, hsa-miR-106a-5p hsa-miR-20a-5p) key transcriptional post-transcriptional regulators HubGs. Then, conducted docking determine potential candidates could interact HubGs-mediated receptors. This resulted identification ten agents, Nilotinib, Tegobuvir, Digoxin, Proscillaridin, Olysio, Simeprevir, Hesperidin, Oleanolic Acid, Naltrindole Danoprevir. Finally, investigated binding stability three molecules Tegobuvir Proscillaridin proposed (AURKA, OAS1) using 100 ns MD-based MM-PBSA simulations observed their stable performance. Therefore, findings study might be useful resources for diagnosis therapies

Language: Английский

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Leucosceptrum canum sm.: A comprehensive review on phytochemistry, biological applications and chemophenetic values

Biochemical Systematics and Ecology, Journal Year: 2024, Volume and Issue: 115, P. 104849 - 104849

Published: May 21, 2024

Language: Английский

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Antiviral activities of olive oil apigenin and taxifolin against SARS-CoV-2 RNA-dependent RNA polymerase (RdRP): In silico , pharmacokinetic, ADMET, and in-vitro approaches

Cogent Food & Agriculture, Journal Year: 2023, Volume and Issue: 9(1)

Published: July 29, 2023

A novel coronavirus strain called SARS-CoV-2 first appeared in China December 2019. Natural products are significant sources of prospective and new antiviral medications, drug research has advanced significantly recent years. The current study allows us to select specific components olive oil that thought be anti-SARS-CoV-2 assess their impact on vitro. 26 compounds were obtained from the PubChem database docked against RdRP (pdb id: 6XQB) by autodock vina 1 2 linux x86 software. Cytotoxicity activity measured MTT assay protocol (the crystal violet method). findings revealed range compound's molecular docking binding affinity score target was 5.9–18.2 kcal/mol. best compound is apigenin since it a low energy value −18.2 kcal/mol, followed taxifolin, which an −14.2 On other hand, molecule with lowest believed good one. Additionally, Lipinski's criteria AD-MET analysis supported created taxifolin's status as secure pharmaceutical substance. Also, taxifolin showed moderate effectiveness vitro, SI values 9.7 8.79, respectively, compared oil's crude 9.57. According our results, we think essential source cutting-edge drugs, especially compounds.

Language: Английский

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Unraveling Water‐Soluble Constituents of Basil (Ocimum basilicum L.) in Relation to Their Toxicity and Anti‐Typhoidal Activity in Mouse Models

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 6, 2024

Plants are the major source of natural flavour ingredients reported for their wide applications in food and pharmaceuticals, oral care wellness products, etc. We have investigated water-soluble fractions (WSF) basil tetraploid (O. basilicum L.) toxicity biological potential against Salmonella Typhimurium, a pathogen causing around one million cases illnesses United States every year. The WSF obtained using Clevenger-type apparatus was further divided into two equal parts, each in-vivo evaluation quality assessments, respectively. proportions phenylpropanoid identified as meta-eugenol were found range 42.8-57.9 %, which substantially higher proportion compared to essential oil (20.9-23.0 %). Based on sub-acute data, has not shown any adverse effect with levels high 500 μL/25 g body weight Swiss albino mice. Besides, also exhibited maximum reduction bacterial load mice infected Typhimurium dose-dependent manner. fraction an effective load-suppressing agent prevention infections animal model.

Language: Английский

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