Abstract

MOLECULAR DOCKING STUDIES OF 3, 5-DISUBSTITUTED THIAZOLIDINEDIONE CHALCONES AS PPAR-? AGONISTS

Fajeelath Fathima* and Baskar Lakshmanan

ABSTRACT

PPARs play crucial role in the regulation of cellular differentiation, development and metabolism of carbohydrates, lipids and proteins in human, of which PPAR- α has pivotal role in lipid metabolism. In modern drug designing, molecular docking is routinely used for understanding drug receptor interaction. In the present study molecular docking were performed on a diverse set of 3,5-disubstituted thiazolidinedione chalcone derivatives that demonstrate antihyperlipidemic activity by stimulating PPAR-α. Among the designed analogues, e3, d1, d3 and c4 showed significant binding free energy of -11.0, -10.89, -10.27 and -10.26 kcal/Mol with predicted inhibitory constant values of 8.65, 10.46, 29.66 and 30.03nM respectively and all the selected compounds were compared with standard drug Clofibrate.

Keywords: AutoDock 4.2; Docking; PPAR-?; Thiazolidinedione chalcones.