Identification of Triazolopyrimidinyl Scaffold SARS-CoV-2 Papain-Like Protease (PL^pro) Inhibitor.

ABSTRACT: The global impact of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its companion disease, COVID-19, has reminded us of the importance of basic coronaviral research. In this study, a comprehensive approach using molecular docking, in vitro assays, and molecular dynamics simulations was applied to identify potential inhibitors for SARS-CoV-2 papain-like protease (PL^pro), a key and underexplored viral enzyme target. A focused protease inhibitor library was initially created and molecular docking was performed using CmDock software (v0.2.0), resulting in the selection of hit compounds for in vitro testing on the isolated enzyme. Among them, compound 372 exhibited promising inhibitory properties against PL^pro, with an IC50 value of 82 ± 34 μM. The compou

SUBMITTER: Kralj S 

PROVIDER: S-EPMC10893172 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature