SAR and QSAR of COVID-19 Main Protease-Inhibitor Interactions of Recently X-ray Crystalized Complexes.

ABSTRACT: COVID-19 is still widespread worldwide and up to now there is no established antiviral able to control the disease. Main protease is responsible for the viral replication and transcription; thus, its inhibition is a promising route to control virus proliferation. The present study aims to examine detail interactions between main protease and recently reported ninety-seven inhibitors with available X-ray crystallography to define factors enhance inhibition activity; thirty-two of most potent inhibitors were examined to identify sites and types of interaction. The study showed formation of covalent bond, H-bond and hydrophobic interaction with key residues in the active side. Covalent bond is observed in seventeen complexes, all of them by attack of the 145Cys thiol group on Michael acceptor

SUBMITTER: Ali HM 

PROVIDER: S-EPMC8831015 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature