PREDICTING THE POSSIBILITY OF NOVEL 5-SUBSTITUTED BENZISOXAZOLE CONTAINING THIAZOLIDINE-2, 4-DIONE DERIVATIVES AS POTENT PPAR-γ AGONISTS.

Abstract

A new series of 5-substituted-3-phenyl-2, 1-benzisoxazole containing Thiazolidine-2, 4-dione derivatives were computationally designed and optimized using integrated web server called docking server to investigate the interactions between the target compounds and the amino acid residues of the PPAR-g. In this study, the docking studies were done using auto dock between computationally designed substituted 2, 1-Benzisoxazole containing Thiazolidine-2, 4-dione derivatives and PPAR-g receptor. The Calculated binding energy for compounds in the binding site of the docked ligands were from -5.21 to -7.06 kcal/mol for compounds S9-S12 and all the selected compounds were compared with standard drugs .It is calculated by the Lamarckian Genetic Algorithm (LGA).These values and the proposed interactions suggested that the designed 2, 1-Benzisoxazole containing Thiazolidine-2, 4-dione derivatives are excellent promoters of PPAR-g.