An in-silico approach to identify bioactive phytochemicals fromHouttuynia cordataThunb. As potential inhibitors of Human Glutathione Reductase

Abstract

AbstractCellular infections underpin the pathogenesis of cancer and malaria. Mitigating cellular oxidative stress via glutathione reductase (GR) inhibition emerges as a promising therapeutic avenue. Exploiting the antioxidant-richHouttuynia cordataThunb., we investigated natural GR inhibitors. Among 13 docked phytochemicals, Quercetin, Quercitrin, and Sesamin exhibited exceptional GR binding affinities. Molecular Docking analysis highlighted their propensity to precisely target the GR active site. Subsequent 150 ns molecular dynamics simulations corroborated their robust interactions, unveiling dynamic stabilizing effects on the protein structure and bolstering their antioxidant potential. Furthermore, ADME-Tox profiling affirmed their favourable drug-like attributes. These findings underscoreH. cordata’sreservoir of potent antioxidants, poised to combat various maladies, including malaria and cancer. This study distinctly accentuates the distinctive outcomes and paramount significance of harnessingH. cordataphytochemicals as efficacious antioxidants, unravelling novel therapeutic avenues.