Trifluorophenyl-based inhibitors of dipeptidyl peptidase-IV as antidiabetic agents: 3D-QSAR COMFA, CoMSIA methodologies

Abstract3D-QSAR CoMFA and CoMSIA studies were performed on a set of trifluorophenyl derivatives as dipeptidyl peptidase IV inhibitors. Based on the results, predictive QSAR models were established, with cross-validated coefficient values (q2) up to 0.879 for CoMFA. CoMSIA model developed using combination of steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor features has shown q2 (cross-validated) 0.875. These developed models may be useful in the identification and optimization of novel scaffolds with potent dipeptidyl peptidase IV activity.

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