3D QSAR Study and Designing of Novel Prolinenitriles Derivatives as Dipeptidyl Peptidase IV Inhibitor

The QSAR study was performed on 21 derivatives of 4-substituted prolyl prolinenitriles using kNN-MFA method. The stepwise, genetic algorithm and simulated annealing was used for building the QSAR models. The most significant values of model generated were internal predictivity 73% (q²) and external predictivity 95% (pred_r²) by simulated annealing method, steric interactions play important role in determining DPP IV inhibitory activity. On the basis of contour plots provide by the QSAR analysis, ten novel compounds were designed, showed excellent DPP IV inhibitors predicted activity.