VIRTUAL SCREENING AND MOLECULAR DOCKING STUDIES OF SEVERAL PLANT COMPOUNDS WITH THE PRIMARY PROTEASE OF THE COVID-9 VIRUS

Abstract

Researchers have tried to find a compound that can inhibit the replication of the SARS-CoV-2 virus since the outbreak of the Covid-19 pandemic. The present study evaluates the bioactive compounds found in several plants using a molecular binding approach to inhibit the primary protease of SARS-CoV-2. This study investigated 40 different herbal compounds with the 6Y2F protein of coronavirus. Auto Dock Vina 1.5.6 software was used to evaluate molecular binding. Validation was performed in PyMol software. The results were also analyzed by Biovia Discovery Studio 4.5. The best protein-ligand complex compound was selected by determining the binding score that had the highest affinity (the most negative ΔG Gibbs binding free energy). Among 40 herbal compounds, 21 herbal compounds showed a high energy of -8.0 kJ/mol. Based on the results of binding energy and RMSD value, among the dockings performed, 8 compounds including Ganoderic acid C2, Ursolic Acid, Lupeol, Kuwanon B, Emodin-8-glucoside, Adonitoxin, Kuwanon E, and Isohemiphloin are recommended for further studies in the invivo and invitro sections.