Pharmacophore modeling and 3D QSAR studies on N- (2-benzoylphenyl)-L-tyrosines as PPARg Agonists
Journal Title: Journal of Pharmacy Research - Year 2011, Vol 4, Issue 6
Abstract
Three dimensional pharmacophore modeling studies were performed on a diverse set of N-(2-benzoylphenyl)-L-tyrosine derivatives that demonstrate antidiabetic activity by stimulating peroxisome proliferator activated receptor-g. Six point pharmacophores with three hydrogen bond acceptor, one hydrophobic group and two aromatic ring as pharmacophoric features were developed. Amongst them the pharmacophore hypothesis AAAHRR1 yielded a statistically significant 3D-QSAR model with 0.814 as R2 value and was considered to be the best pharmacophore hypothesis. The developed pharmacophore model was externally validated by predicting the activity of test set molecules. The squared predictive correlation coefficient of 0.635 was observed between experimental and predicted activity values of test set molecules. The geometry and features of pharmacophore were expected to be useful for the design of selective peroxisome proliferator activated receptor-g agonists.
Authors and Affiliations
Anuradha Sharma and Vipin Kumar*
Keywords
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