Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulation.

Published in: PeerJ (2021)

We identified a potential lead for antiviral drug discovery against the SARS-CoV-2 main protease. Our results will aid global efforts to find safe and effective remedies for COVID-19.

Keyphrases

sars cov
drug discovery
molecular dynamics simulations
respiratory syndrome coronavirus
molecular docking
coronavirus disease
quality improvement
anti inflammatory
risk assessment
bioinformatics analysis