Open AccessComputational drug discovery of potential phosphodiesterase inhibitors using in silico studies
Author(s) -
Arumugam Madeswaran,
Muthuswamy Umamaheswari,
Kuppusamy Asokkumar,
Thirumalaisamy Sivashanmugam,
Varadharajan Subhadradevi,
Puliyath Jagannath
Publication year - 2012
Publication title -
asian pacific journal of tropical disease
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.208
H-Index - 33
ISSN - 2222-1808
DOI - 10.1016/s2222-1808(12)60272-2
Subject(s) - in silico , drug discovery , phosphodiesterase , drug , cgmp specific phosphodiesterase type 5 , pharmacology , computational biology , chemistry , biology , biochemistry , enzyme , sildenafil , gene , anatomy
Objective: To evaluate the phosphodiesterase inhibitory activity of flavonoids using in silico\uddocking studies. Methods: In this perspective, flavonoids like Aromadedrin, Biochanin,\udEriodictyol, Isorhamnetin, and Okanin were selected. Caffeine, a known phosphodiesterase\udinhibitor was used as the standard. In silico docking study, was carried out to identify the\udinhibiting potential of the selected flavonoids against phosphodiesterase enzyme using AutoDock\ud4.2. The basic principle employed in the AutoDock 4.2 was Lamarckian genetic algorithm.\udResults: Docking results showed that all the selected flavonoids showed binding energy ranging\udbetween -7.57 kcal/mol to -5.79 kcal/mol when compared with that of the standard (-4.77 kcal/\udmol). Intermolecular energy (-9.06 kcal/mol to -8.17 kcal/mol) and inhibition constant (2.82 毺 mol\udto 57.41 毺 mol) of the ligands also coincide with the binding energy. Conclusions: Eriodictyol\udcontributed better phosphodiesterase inhibitory activity because of its structural parameters.\udFurther investigations on the above compounds and in vivo studies are necessary to develop\udpotential chemical entities for the prevention and treatment of inflammatory disorders