Abstract

QSAR AND MOLECULAR DOCKING STUDIES OF INHIBITION ACTIVITY OF 2-AMINOCYANO-6-(1H-INDOL-3-YL)-4-PHENYL PYRIDINE DERIVATIVES AGAINST MITOGEN ACTIVATED PROTEIN KINASE -2

Arun Gupta, Sumit Prachand, Shikha Jain, Himmat Singh, Sandeep Singh Parihar, and Swatantra Kumar Mishra*

ABSTRACT

In the present study, QSAR and molecular docking studies were applied to understand the nature of 2-amino-3-cyano-6-(1H-indol-3-yl)-4-Phenyl pyridine derivatives and to Investigate the interactions with binding sites on Mitogen activated protein kinase -2 (MAPK-2). The best QSAR model was selected, having the correlation coefficient r = 0.933, squared correlation coefficient r 2 = 0.873, standard deviation s = 0.357, and cross-validated squared correlation coefficient Q2 = 0.737. The QSAR model indicated that the descriptors 3D-MoRSE descriptors Mor29v (signal 29 / weighted by van der Waals volume) and GETAWAY R-indices R1m (R autocorrelation of lag 1/weighted by mass) are contribute positively while negatively contributed by Atom-centered fragments C-026 (R-CX-R).and play an important role in MAPK-2 inhibitor activities. A docking study was also utilized to visualize the interactions between the selected SW-19, as MAPK-2 The results of the present study may be useful in the designing of more potent 2-amino-3-cyano-6-(1H-indol-3-yl)-4-Phenyl pyridine derivatives as MAPK-2 inhibitor agents.

Keywords: Cancer, QSAR, docking, molecular docking, MAPK-2, MVD.