QSAR and Docking Studies of Indene N-Oxide Derivatives as PPARγ Agonists

Abstract

Indene N-oxide derivatives were used for docking and three dimensional quantitative structure activity relationship studies. Molecular docking and validation studies were carried out for all compounds on peroxisome proliferator activated receptor I³ active site. The reliability of the docking results was acceptable with good root mean square deviation value (ranging from 0.96 to 2A…). The three dimensional quantitative structure activity relationship studies were also carried out by advanced technique (Stepwise forward-backward variable selection method) using training set of 19 compounds and test set of 7 compounds. A statistically reliable model with good predictive power (q2 = 0.8820, Pred r2= 0.7063) was achieved. Both above approaches illustrated insights into the structure activity relationship of these compounds which may helps in the design and development of potent indene N-oxide derivatives as PPARI³ agonists.