High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein.

ABSTRACT: COVID-19, which is caused by a novel coronavirus known as SARS-CoV-2, has spread rapidly around the world, and it has infected more than 29 million individuals as recorded on 16 September 2020. Much effort has been made to stop the virus from spreading, and there are currently no approved pharmaceutical products to treat COVID-19. Here, we apply an in silico approach to investigate more than 3800 FDA approved drugs on the viral RBD S₁-ACE2 interface as a target. The compounds were investigated through flexible ligand docking, ADME property calculations and protein-ligand interaction maps. Molecular dynamics (MD) simulations were also performed on eleven compounds to study the stability and the interactions of the protein-ligand complexes. The MD simulations show that bagr

SUBMITTER: Awad IE 

PROVIDER: S-EPMC7643424 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature