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E-Journal of Chemistry
Volume 7, S1, Pages S75-S84
http://dx.doi.org/10.1155/2010/717865

CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones

V. Radhika, S. Sree Kanth, and M. Vijjulatha

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

Received 9 February 2010; Accepted 21 April 2010

Copyright © 2010 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

To understand the structural requirements of HIV-1 integrase inhibitors and to design new ligands against human HIV-1 integrase with enhanced inhibitory potency, a 3D QSAR (quantitative structure-activity relationship) study with comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for a dataset of 35 bicyclic pyrimidinones which are inhibitors of human HIV-1 integrase was performed. QSAR models were computed with Sybyl. The 3D QSAR model showed very good statistical result, namely q2, r2 and r2pred values were high for both CoMFA and CoMSIA. Based on the high values for q2 and r2 we are confident that the 3D QSAR model gives good predictions that may be used to design better HIV-1 integrase inhibitors. The CoMFA and CoMSIA models reveal that steric and electrostatic fields contribute significantly with biological activities of the studied compounds.