Flavonoid Compound Optimization Using Gaussian 09W

The three-dimensional structures of hyperoside, isoquercetin, quercetin, and quercitrin, as proposed ligands, were modeled and optimized using Gaussian 09W software (Informer Technology Inc. https://gaussian-09w.software.informer.com/9.0/) with density functional theory, Becke’s three-parameter hybrid functional, and Lee Yang Parr (B3LYP) hybrid function optimization method with a variation of 6-31G basis set and the polarization function (d, p). Geometry optimization and energy minimization processes were applied to obtain a molecule’s most stable structure and lowest energy. The optimized flavonoid compound structure was saved and converted to a Sybyl Mol2 file.