Potential inhibitors of SARS-CoV-2 (COVID 19) proteases PL^pro and M^pro/ 3CL^pro: molecular docking and simulation studies of three pertinent medicinal plant natural components.

ABSTRACT: The rapid spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) - coronavirus disease 2019 (COVID-19) has raised a severe global public health issue and creates a pandemic situation. The present work aims to study the molecular -docking and dynamic of three pertinent medicinal plants i.e. Eurycoma harmandiana, Sophora flavescens and Andrographis paniculata phyto-compounds against SARS-COV-2 papain-like protease (PL^pro) and main protease (M^pro)/3-chymotrypsin-like protease (3CL^pro). The interaction of protein targets and ligands was performed through AutoDock-Vina visualized using PyMOL and BIOVIA-Discovery Studio 2020. Molecular docking with canthin-6-one 9-O-beta-glucopyranoside showed highest binding affinity and less

SUBMITTER: Verma D 

PROVIDER: S-EPMC8178537 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature