The Virtual Screening and Molecular Docking Study of New Inhibitors for SARS-COV-2 Papain-Like Protease (PLpro)

Journal of Ata-Chem., Journal Year: 2025, Volume and Issue: 5(1), P. 28 - 37

Published: May 21, 2025

Although global human mobility has normalized after the COVID-19 pandemic, disease remains a major threat due to emergence of new variants, keeping it key target for drug development. Considerable efforts have been put understand disease, create treatment options, and ultimately eradicate it. It shown that these viruses largest genome size among all known RNA viruses, with their consisting an strand enclosed in protein coat. PLpro is enzymatic which necessary replication process SARS-CoV-2 during viral infection, essential helping coronaviruses evade host's innate immune defense. Consequently, targeting antiviral development could be effective approach inhibit interfere signaling pathways infected cells. This study aims provide potential inhibitor candidates (PDB: 7LOS) by molecular modelling study. A total over 2 million molecules from ZINC15 database screened against structure- based virtual screening, followed docking. The docking scores top five ligands were range -81.57 kcal/mol -83.19 kcal/mol, much better than co-crystallized ligand Y97 (-58.25 kcal/mol). results indicated interact residues (Asp 164, Arg 166, Glu167) active pocket PLpro. H02 revealed some physicochemical properties as hit according ADME results.

Language: Английский

Discovery of novel covalent stabilizers for p53 Y220C using structure-based drug discovery methods

Molecular Diversity, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 13, 2025

Language: Английский