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3D-QSAR studies of NAIMS analogs as anti-HIV agents

Author(s): Ganguly S | Prasanthi N

Journal: Journal of Young Pharmacists
ISSN 0975-1483

Volume: 1;
Issue: 3;
Start page: 251;
Date: 2009;
Original page

Keywords: Acquired immune deficiency syndrome | comparative molecular field analysis | comparative molecular similarity indices | human immunodeficiency virus | N-aminoimidazoles | 3D-QSAR

Human immunodeficiency virus (HIV) is the causative agent of acquired immunodeficiency syndrome (AIDS), a disease which has claimed twenty million lives worldwide in the last two decades. Recently imidazole derivatives, such as N-aminoimidazoles (NAIMS), have been discovered as novel anti-HIV agents. Herein, the results of comparative molecular field analysis (CoMFA) and comparative molecular similarity indices (CoMSIA) analysis on these inhibitors have been reported. The CoMFA model produced statistically significant results with cross-validated, conventional, and predictive correlation coefficients of 0.517, 0.965, and 0.47, respectively. The combination of electrostatic hydrophobic and donor fields in CoMSIA gave the best results with cross-validated, conventional and predictive correlation coefficients of 0.532, 0.930, and 0.80, respectively. The information obtained from CoMFA and CoMSIA models may be utilized in the design of more potent NAIMS analogs and anti-HIV agents.

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