A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking

This study explores the antioxidant properties of myricetin, quercetin, and kaempferol using density functional theory (DFT) and molecular docking analyses. The findings of this study not only highlight the significant antioxidant potential of flavonoids and provide a foundation for potential clinical applications and future research aimed at optimizing their pharmacokinetic properties for therapeutic use. The optimized geometries of these flavonoids were determined through DFT calculations at the B3LYP/6-31G(d,p) level. Key electronic properties, such as total electronic energy (Eₜ), zero-point energy (ZPE), enthalpy (H), entropy (S), dipole moment (μ), and HOMO-LUMO energy gaps (ΔE_H-L), were computed to evaluate molecular stability and reactivity. Molecular docking with proteins 1HD2, 1RAU, 3FZS, and 3GRS revealed strong binding affinities, particularly for myricetin, which achieved docking scores of -5.330 with 1HD2 and -8.652 with 3GRS, indicating a high potential for antioxidant activity. ADME analyses demonstrated that kaempferol exhibited the most favorable pharmacokinetic profile, with a human oral absorption rate of 63.637% and compliance with Lipinski’s Rule of Five. Conversely, myricetin showed reduced bioavailability despite its strong binding affinity. This work emphasizes optimizing flavonoid pharmacokinetics to maximize their therapeutic potential while reinforcing their relevance in antioxidant therapy.