Structure activity relationship studies on aminopyridine carboxamides as JNK-2 inhibitors
By V. Vishnu Prasanth, John Dogulas Palleti, Sashikanth Chitti, P. Ajay Babu
In this work we report QSAR studies on aminopyridine carboxamide inhibitors of JNK-2. QSAR models were constructed by multiple regression analysis using 46 compounds, validated by q2, r2cvext and other procedures. The activity contributions of these compounds were determined from regression equation and the validation procedures that analyze the predictive ability of QSAR models were described. Among several descriptors that were considered, four variables resulted in a statistically significant model, based on FIT Kubinyi function, with r2 = 0.685, q2 = 0.750, r2cv,ext = 0.994 and inter-correlation between descriptors being 0.38. Our results suggest that variables such as dipole moment, logP, Kier ChiV2 and shape flexibility play an important role in the inhibition of JNK-2 by aminopyridine carboxamide inhibitors.
Keywords : JNK-2; aminopyridine carboxamides; QSAR; regression.