World Journal of
Pharmaceutical and Life Sciences

QSAR STUDIES ON 2-PHENYL-ETHENESULFONIC ACID PHENYL ESTERS AS PPAR AGONISTS

Gaurav Bajpai* and Suman Malik

ABSTRACT

Metabolic disorders, such as obesity and type 2 diabetes, have assumed epidemic proportions and present major challenges for healthcare systems. We have tried to explore the series of 2-phenyl-ethenesulfonic acid phenyl esters to develop best QSAR equations by which we can design novel and potent compounds. The QSAR study carried out on thirteen 2-phenyl-ethenesulfonic acid phenyl esters as PPAR? agonist. Molecular modeling studies were performed using chemoffice 6.0 supplied by Cambridge soft. The sketched structures were subjected to energy minimization & the lowest energy structure was used to calculate the physiochemical properties. The regression analysis was carried out using a computer program called VALSTAT. The best models were selected from the various statistically significant equations. The study revealed that the Model-3 explains 83.1% variance in the PPAR? binding activity. Model-3 having low standard error (0.0901) shows the relative good fitness of the model. It has the characters of large F value (37.6459), low P- value (0.00217), r2 and q2 values close to 1, as well as p<0.001. It means model-3 is a best model among all developed model. It shows that descriptor molecular weight (MW) and connolly solvent-excluded volume (Angstroms3) (SEV) contribute negatively; whereas molar refractivity (MR) contribute positively towards PPAR? binding activity. Molar refractivity (MR), a steric parameter, which is positively correlated, indicates that sterically bulky substituent would increases the binding affinity.

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