Abstract
The peroxisome proliferator-activated receptors (PPARs) have increasingly become attractive targets for developing novel therapeutics for Type 2 Diabetes. Three dimensional-quantitative structure–activity relationship approach has been applied to a series of α-substituted 3-phenylpropanoic acid and tyrosine derivatives, reported as PPARα/γ dual agonists. Comparative molecular similarity indices analysis has been employed in correlating pharmacological data available for single enantiomer at individual receptor subtype. Three models: PPARα, PPARγ and PPARdual-model, using sum of individual activities as dependent parameter, are developed with statistically significant r cv 2 > 0.5 and r ncv 2 > 0.9 and lower values of standard error of estimation. This information can be used to design and prediction of enantioselective novel PPAR agonists. Activities of two sets of designed new molecules have also been predicted using generated models.
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