Repurposing Anti-Dengue Compounds against Monkeypox Virus Targeting Core Cysteine Protease.

ABSTRACT: The monkeypox virus (MPXV) is an enveloped, double-stranded DNA virus belonging to the genus Orthopox viruses. In recent years, the virus has spread to countries where it was previously unknown, turning it into a worldwide emergency for public health. This study employs a structural-based drug design approach to identify potential inhibitors for the core cysteine proteinase of MPXV. During the simulations, the study identified two potential inhibitors, compound CHEMBL32926 and compound CHEMBL4861364, demonstrating strong binding affinities and drug-like properties. Their docking scores with the target protein were -10.7 and -10.9 kcal/mol, respectively. This study used ensemble-based protein-ligand docking to account for the binding site conformation variability. By examining how the ident

SUBMITTER: Imran M 

PROVIDER: S-EPMC10377189 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature