In silico docking studies of phosphodiesterase inhibitory activity of commercially available flavonoids

The primary objective of this study was to investigate the phosphodiesterase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like Apigenin, Baicalin, Chrysin, Genistein, Scopoletin and Caffeine were selected. Caffeine, a known phosphodiesterase inhibitor was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. In the docking studies, three important parameters like binding energy, inhibition constant and intermolecular energy were determined. The results showed that all the selected flavonoids showed binding energy ranging between -7.59 kcal/mol to -5.66 kcal/mol when compared with that of the standard (-4.77 kcal/mol). Inhibition constant (2.72 μM to 71.03 μM) and intermolecular energy (-8.49 kcal/mol to -6.26 kcal/mol) of the flavonoids were coincide with the binding energy. All the selected flavonoids contributed phosphodiesterase inhibitory activity because of its functional groups. These molecular docking analyses could lead to the further development of potent phosphodiesterase inhibitors for the treatment of inflammatory disorders. © Institute of Oriental Medicine, Kyung Hee University 2012.