In Silico Optimization of Inhibitors of the 3-Chymotrypsin-like Protease of SARS-CoV-2.

ABSTRACT: In this study, new improved inhibitors of the viral enzyme 3-chymotrypsin-like protease (3CL^pro) were designed using structure-based drug design techniques in an effort to discover more effective treatment of coronavirus disease 2019 (COVID-19). Three-dimensional models of 3CL^pro-inhibitor complexes were prepared by in situ modification of the crystal structure of the submicromolar covalent inhibitor IPCL6 for a set of 25 known inhibitors with published inhibitory potencies (IC50exp). The QSAR model was prepared with a reasonable correlation between the calculated free energies of formation of the 3CL^pro-IPCL complex (∆∆G_com) and the experimentally determined activities IC50exp, which explained approximately 92% of the variation in the 3CL

SUBMITTER: Fofana I 

PROVIDER: S-EPMC12843385 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature