DFT-Based Investigation of a Natural Flavonoid as a Potential Oxidative Stress Regulator

Oxidative stress is a major contributing factor in the pathogenesis of various chronic diseases, particularly cardiovascular disorders. Natural flavonoid compounds have gained attention due to their ability to modulate oxidative stress pathways. In this study, we present a computational analysis of a flavonoid-derived molecule, 3'-hydroxy-5,7-dimethoxy-4-O-2'-cycloflavan, using Density Functional Theory (DFT). The molecular geometry was optimized using the B3LYP/6-31G(d) basis set via Gaussian 09 software. Key electronic properties such as HOMO-LUMO gap, dipole moment, and molecular electrostatic potential (ESP) were evaluated to assess the antioxidant potential of the molecule