Identification of the most potent bioactive natural compound as main protease inhibitor of SARS-CoV-2: Molecular docking, molecular dynamics simulations and MM-PBSA studies

Identification of the most potent bioactive natural compound as main protease inhibitor of SARS-CoV-2: Molecular docking, molecular dynamics simulations and MM-PBSA studies

Emergence of COVID-19 and thereafter intensive research on bioactive natural compounds against SARS-CoV-2, identified a large number of phytochemicals (i.e., plants-derived) and mycochemicals (i.e., fungi-derived) as potential inhibitors with proven antiviral properties against SARS-CoV-2, but there...

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Bibliographic Details
Main Authors: Sana Begum, Vishal K. Singh, Priyanka Kumari, et al.
Format: Article
Language:English
Published: International Academy of Ecology and Environmental Sciences 2024-12-01
Series:Network Biology
Subjects:
covid-19
sars-cov-2
main protease
phytochemicals
mycochemicals
molecular docking
drug-likeness
toxicity
md simulations
mm-pbsa analyses
Online Access:http://www.iaees.org/publications/journals/nb/articles/2024-14(4)/most-potent-bioactive-natural-compound.pdf
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http://www.iaees.org/publications/journals/nb/articles/2024-14(4)/most-potent-bioactive-natural-compound.pdf

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