An in-silico approach to identify bioactive phytochemicals from Thunb. As potential inhibitors of human glutathione reductase.

Cellular infections are central to the etiology of various diseases, notably cancer and malaria. Counteracting cellular oxidative stress the inhibition of glutathione reductase (GR) has emerged as a promising therapeutic strategy. , a medicinal plant known for its potent antioxidant properties, has been the focus of our investigation. In this study, we conducted comprehensive in silico analyses involving the phytochemical constituents of to identify potential natural GR inhibitors. Our methodological approach encompassed multiple in silico techniques, including molecular docking, molecular dynamics simulations, MMPBSA analysis, and dynamic cross-correlation analysis. Out of 13 docked phytochemicals, Quercetin, Quercitrin, and Sesamin emerged as particularly noteworthy due to their exceptional binding affinities for GR. Notably, our investigation demonstrated that Quercetin and Sesamin exhibited promising outcomes compared to the well-established pharmaceutical agent N-acetylcysteine (NAC). Molecular dynamics analyses provided insights into the ability of these phytochemicals to induce structural compaction and stabilization of the GR protein, as evidenced by changes in radius of gyration and solvent-accessible surface area. Moreover, MMPBSA analysis highlighted the crucial roles of specific residues, namely Gly27, Gly28, Ser51, His52, and Val61, in mediating essential interactions with these phytochemicals. Furthermore, an assessment of Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADME-Tox) profiles underscored the favourable drug-like attributes of these phytochemicals. Thus, the current findings underscore the immense potential of phytochemicals as potent antioxidants with the capacity to combat a spectrum of maladies, including malaria and cancer. This study not only unveils novel therapeutic avenues but also underscores the distinctive outcomes and paramount significance of harnessing phytochemicals for their efficacious antioxidant properties.