Computer-aided drug design for the pain-like protease (PL^pro) inhibitors against SARS-CoV-2.

ABSTRACT: A new coronavirus, known as Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), is a highly contagious virus and has caused a massive worldwide health crisis. While large-scale vaccination efforts are underway, the management of population health, economic impact and asof-yet unknown long-term effects on physical and mental health will be a key challenge for the next decade. The papain-like protease (PL^pro) of SARS-CoV-2 is a promising target for antiviral drugs. This report used pharmacophore-based drug design technology to identify potential compounds as PL^pro inhibitors against SARS-CoV-2. The optimal pharmacophore model was fully validated using different strategies and then was employed to virtually screen out 10 compounds with inhibitory. Molecular docking and non-bonding interactions between the targeted protein PL^pro and compounds showed that UKR1129266 was the best compound. These results provided a theoretical foundation for future studies of PL^pro inhibitors against SARS-CoV-2.

SUBMITTER: Gao H 

PROVIDER: S-EPMC9841087 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature