MOLECULAR DOCKING FOR VIRTUAL SCREENING OF POTENTIAL SARS-CoV-2 PAPAIN-LIKE PROTEASE INHIBITORS

Abstract

The curent COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has led to an urgent need for effective antiviral therapies. The Papain-like protease (PLpro) has been identified as a promising target for drug development due to its crucial role in viral replication and immune evasion. The study performed docking process on PLpro. Virtual creening from 1,184 chalcones were conducted based on the developed molecular docking. In this study, we identified 3 several compounds for PLpro inhibitors. Further analysis revealed that CID101544859 form a hydrogen bond with Thr30 and CID101585417 interact with Leu162, Asp164, Pro248, Tyr264, Tyr268 through hydrophobic bonding. These compounds can be further evaluated through in vitro and in vivo studies to determine their efficacy in inhibiting PLpro. These findings provide valuable insights into the potential inhibitors and the molecular interactions between ligan and PLpro may facilitate the development of novel therapeutics for COVID-19.