Screening of potent phytochemical inhibitors against SARS-CoV-2 protease and its two Asian mutants.

ABSTRACT:

Background

COVID-19, declared a pandemic in March 2020 by the World Health Organization is caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). The virus has already killed more than 2.3 million people worldwide.

Object

The principal intent of this work was to investigate lead compounds by screening natural product library (NPASS) for possible treatment of COVID-19.

Methods

Pharmacophore features were used to screen a large database to get a small dataset for structure-based virtual screening of natural product compounds. In the structure-based screening, molecular docking was performed to find a potent inhibitor molecule against the main protease (M^pro) of SARS-CoV-2 (PDB ID: 6Y7M). The predicted lead compound was further subjected to Mo

SUBMITTER: Muhammad I 

PROVIDER: S-EPMC8051016 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature