DOCKING STUDIES: SEARCH FOR POSSIBLE PHYTOCONSTITUENTS FOR THE TREATMENT OF GOUT
Binding interactions of drugs using docking studies is an important component of computer aided drug design paradigms. In this perspective, ten flavonoids like Silbinin, Galangin, Apigenin, Baicalin, Chrysin, Hesperitin, Wogonin, 4- methyl esculetin, Morin and Scopoletinwere selected for the study. Allopurinol, a known xanthine oxidase inhibitor was used as the standard. Theywere docked with the inhibitor binding cavity of the enzyme xanthine oxidase to understand the mode of binding interactions. Lamarckian genetic algorithm methodology was employed for docking simulations using AutoDock4.2. The three important parameters like binding energy, inhibition constant and intermolecular energy were determined. The results showed that all theselected flavonoids showed lesser binding energy ranging between -8.40 kcal/mol to -6.03kcal/molwhen compared with that of the standard(-4.47 kcal/mol).Intermolecular energy (-10.78kcal/mol to -6.63kcal/mol) and inhibition constant (698.45 nM to 37.98µM)of the compounds also coincide with the binding energy. Usually, presence of benzopyran ring in the basic nucleus contributes to the anti gout activity.All the selected flavonoids consist of benzopyran ring in its structure, which may attribute to its xanthine oxidase inhibitory activity.These molecular docking analyses could contribute for the further development of xanthine oxidase inhibitors for the prevention and treatment of gout.