In silico screening, SAR and kinetic studies of naturally occurring flavonoids against SARS CoV-2 main protease.

ABSTRACT: The Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV-2) pandemic has become a global challenge based on its replication within the host cells that relies on non-structural proteins, protease (M^pro). Flavonoids, an important class of naturally occurring compounds with medicinal importance, are frequently available within fruits and vegetables. Herein, we report the in silico studies on naturally occurring flavonoids consisting of molecular docking studies and evaluation of theoretical kinetics. In this study, we prepared a library of nine different classes of naturally occurring flavonoids and screened them on Autodock and Autodockvina. The pharmacokinetic properties of most promising compounds have been predicted through ADMET SAR, inhibition constants, ligand effi

SUBMITTER: Imran M 

PROVIDER: S-EPMC8502681 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature