Computer-aided drug design for virtual-screening and active-predicting of main protease (M^pro) inhibitors against SARS-CoV-2.

ABSTRACT: Introduction: SARS-CoV-2 is a novel coronavirus with highly contagious and has posed a significant threat to global public health. The main protease (M^pro) is a promising target for antiviral drugs against SARS-CoV-2. Methods: In this study, we have used pharmacophore-based drug design technology to identify potential compounds from drug databases as M^pro inhibitors. Results: The procedure involves pharmacophore modeling, validation, and pharmacophore-based virtual screening, which identifies 257 compounds with promising inhibitory activity. Discussion: Molecular docking and non-bonding interactions between the targeted protein M^pro and compounds showed that ENA482732 was the best compound. These results provided a theoretical fo

SUBMITTER: Dai R 

PROVIDER: S-EPMC10661973 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature