Abstract

IN SILICO DESIGNING AND MOLECULAR DOCKING STUDIES ON SELECTED REPORTED & PROPOSED NEW COMPOUNDS AGAINST PPAR-? RECEPTOR FOR TYPE-2-DIABETES

Dr. Mrityunjay Banerjee, Satyajit Sahoo and Dr. Sujit Kumar Sahu*

ABSTRACT

The current study was designed to identify suitable agents for PPARγ. Computer-assisted molecular modeling approach has contributed to the successful discovery of several novel antidiabetic PPARγ agents by docking-based virtual screening method. PPARγ has been shown to be an important regulator of target genes involved in glucose and lipid metabolism. PPARγ agonists are influential antidiabetic agents and thiazolidinediones (TZD) based Troglitazone Rosiglitazone and Pioglitazone are the approved and marketed drug. Protein-ligand interactions were studied using PPARγ protein PDB ID 2Q6S, obtained from Protein data bank to evaluate the affinity of various PPARγ modulating analogues towards ligand binding site and to study the extent of correlation between experimental values and computational dock scores, using selected reported (RM1-RM10) & proposed new compounds(SAM1-SAM7) with Troglitazone Rosiglitazone and Pioglitazone as the standard. Molecular docking using Hex 5.1 and MVD suggests the importance of evaluating the prediction accuracy of studied PPARγ modulating synthetic analogues. The resulting data of receptor-ligand interactions demonstrates that in silico screening method is highly efficient for identifying potential lead compounds against major disorders/diseases.

Keywords: Antidiabetic, Docking, Hex 5.1, MVD 5.5. Argus lab. Diabetes mellitus Type 2.