Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease

Shivanika, C.; Kumar S., Deepak; Ragunathan, V.; Tiwari, Pawan; Sumitha, A.; Brindha Devi, Parthiban

doi:10.1080/07391102.2020.1815584

Public

Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease

Published in Journal of Biomolecular Structure and Dynamics • Sep 8, 2020

Authors:

C. Shivanika

Deepak Kumar S.

V. Ragunathan

Abstract

The study aims to evaluate the potency of two hundred natural antiviral phytocompounds against the active site of the Severe Acquired Respiratory Syndrome - Coronavirus − 2 (SARS-CoV-2) Main-Protease (Mpro) using AutoDock 4.2.6. The three- dimensional crystal structure of the Mpro (PDB Id: 6LU7) was...

Subject

AutoDock

Protein Data Bank (RCSB PDB)

Chemistry

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