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Abstract

RATIONAL SELECTION OF PHYTOCHEMICALS BY MOLECULAR DOCKING FROM SELECTED HERBS AGAINST SARS –COV-2MAIN PROTEASE

Jatin Arun Tekawade*

Abstract

The present research involves herbal extracts reported against COVID 19 in the scientific literature, but not the individual phytochemicals are tested for the same, doing so is time consuming as well economically burdensome activity, in this regard rational strategy is employed by selecting of 100 herbal crude extracts already reported (but not individual phytochemicals extracted) in literature against COVID 19 with along with their IC50 value, further selecting the 10 least IC50 (potent) extracts, further, selected potent extracts, whose reported phytochemicals will be searched from literature along with their chemical structures, these chemical structures will be docked against COVID 19 main Protease active site, the Phytochemicals, whose binding will be significantly good with known drug binding amino acid residues will be selected for the study, these phytochemicals containing plants will be searched based on their feasibility of obtaining, the specific computationally good binding phytochemicals will be extracted and will be tested against COVID 19 using live human nasal swab containing COVID 19 virus using PCR method of screening, checking the viral load in the presence of extract and computationally screened and better binding phytochemical to COVID 19 main protease active site amino acid residues (specifically Known drug binding amino acid residues).

Keywords: Molecular docking, Herbal drug, SARS-COV-2 Main protease.


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