Computational drug discovery of potential phosphodiesterase inhibitors using in silico studies
Arumugam Madeswaran, Muthuswamy Umamaheswari, Kuppusamy Asokkumar, Thirumalaisamy Sivashanmugam, Varadharajan Subhadradevi, Puliyath Jagannath · Asian Pacific Journal of Tropical Disease · 2012
To evaluate the phosphodiesterase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like Aromadedrin, Biochanin, Eriodictyol, Isorhamnetin, and Okanin were selected. Caffeine, a known phosphodiesterase inhibitor was used as the standard. In silico docking study, was carried out to identify the inhibiting potential of the selected flavonoids against phosphodiesterase enzyme using AutoDock 4.2. The basic principle employed in the AutoDock 4.2 was Lamarckian genetic algorithm. Docking results showed that all the selected flavonoids showed binding energy ranging between −7.57 kcal/mol to −5.79 kcal/mol when compared with that of the standard (−4.77 kcal/mol). Intermolecular energy (−9.06 kcal/mol to −8.17 kcal/mol) and inhibition constant (2.82 μmol to 57.41 μmol) of the ligands also coincide with the binding energy. Eriodictyol contributed better phosphodiesterase inhibitory activity because of its structural parameters. Further investigations on the above compounds and in vivo studies are necessary to develop potential chemical entities for the prevention and treatment of inflammatory disorders.