Unlocking the potential of phytochemicals in inhibiting SARS-CoV-2 M^Pro protein - an in silico and cell-based approach.

ABSTRACT: The main protease (M^Pro) of SARS-CoV-2 plays a crucial role in viral replication and is a prime target for therapeutic interventions. Phytochemicals, known for their antiviral properties, have been previously identified as potential M^Pro inhibitors in several in silico studies. However, the efficacy of these remains in question owing to the inherent flexibility of the M^Pro binding site, posing challenges in selecting suitable protein structures for virtual screening. In this study, we conducted an extensive analysis of the M^Pro binding pocket, utilizing molecular dynamics (MD) simulations, principal component analysis (PCA) and free energy landscape (FEL) to explore its conformational diversity. Based on pocket volume and shape-based clustering,

SUBMITTER: Singh K 

PROVIDER: S-EPMC12216938 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature