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A molecular docking study of SARS-CoV-2 main protease against phytochemicals of Boerhavia diffusa Linn. for novel COVID-19 drug discovery by U. Rutwick Surya; N. Praveen is a Medicine article available to read on EtoBox.

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SARS-CoV-2, the causative virus of the Corona virus disease that was first recorded in 2019 , has already affected over 110 million people across the world with no clear targeted drug therapy that can be efficiently administered to the wide spread victims. This study tries to discover a novel potential inhibitor to the main protease of the virus, by computer aided drug discovery where various major active phytochemicals of the plant Boerhavia diffusa Linn. namely 2-3-4 beta-Ecdysone, Bioquercetin, Biorobin, Boeravinone J, Boerhavisterol, kaempferol, Liriodendrin, quercetin and trans-caftaric acid were docked to SAR-CoV-2 Main Protease using Molecular docking server. The ligands that showed the least binding energy were Biorobin with -8.17 kcal/mol, Bioquercetin with -7.97 kcal/mol and Boerhavisterol with -6.77 kcal/mol. These binding energies were found to be favorable for an efficient docking and resultant inhibition of the viral main protease. The graphical illustrations and visualizations of the docking were obtained along with inhibition constant, intermolecular energy (total and degenerate), interaction surfaces and HB Plot for all the successfully docked conditions of all the

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Author

U. Rutwick Surya; N. Praveen

Publisher

Springer Science and Business Media LLC

Published

2021

Language

EN

Field

Medicine (Health Sciences)