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E-Journal of Chemistry
Volume 8, Issue 4, Pages 1596-1605
http://dx.doi.org/10.1155/2011/184863

Docking and 3D QSAR Studies on p38α MAP Kinase Inhibitors

Mohan Babu Jatavath, Sree Kanth Sivan, Yamini Lingala, and Vijjulatha Manga

Dept. of Chemistry, Nizam College, Osmania University, Hyderabad-500 001, India

Received 15 December 2010; Revised 4 February 2011; Accepted 28 February 2011

Copyright © 2011 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The p38 signaling cascade has emerged as an attractive target for the design of novel chemotherapeutic agents for the treatment of inflammatory diseases. Three dimensional quantitative structure- activity relationship (3D- QSAR) studies were performed on a series of 25, 2-aminothiazole analogs as inhibitors of p38α mitogen activated protein (MAP) kinase. The docking results provided a reliable conformational alignment scheme for the 3D-QSAR model. The 3D-QSAR model showed very good statistical results namely q2, r2 and r2pred values for both comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The CoMFA and CoMSIA models & docking results provided the most significant correlation of steric, electrostatic, hydrophobic, H-bond donor, H-bond acceptor fields with biological activities and the provided values were in good agreement with the experimental results. The information rendered from molecular modeling studies gave valuable clues to optimize the lead and design new potential inhibitors.