Int. J. Mol. Sci.
International Journal of
© 2004 by MDPIwww.mdpi.org/ijms/
Exploring QSAR of Non-Nucleoside Reverse TranscriptaseInhibitors by Neural Networks: TIBO Derivatives
and Driss Cherqaoui
Département de Chimie, Faculté des Sciences Semlalia BP 2390 Université Cadi Ayyad, Marrakech,Morocco. Tel: (+212) 44 43 46 49 ; Fax : (+212) 44 43 74 08; E-mail: email@example.com;firstname.lastname@example.org
Ecole Nationale Supérieure d'Ingénieurs (E.N.S.I.) I. S. M. R. A., LCMT, UMR CNRS n° 6507, 6 boulevard Maréchal Juin, 14050 Caen Cedex, France.*Author to whom correspondence should be addressed.
Received: 27 April 2003 / Accepted: 18 September 2003 / Published: 30 January 2004
Human Immunodeficiency Virus type 1 (HIV-1) reverse transcriptase is animportant target for chemotherapeutic agents against the AIDS disease. 4,5,6,7-Tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-ones (TIBO) derivatives are potentnon-nucleoside reverse transcriptase inhibitors (NNRTIs). In the present work, quantitativestructure-activity relationship (QSAR) analysis for a set of 82 TIBO derivatives has beeninvestigated by means of a three-layered neural network (NN). It has been shown that NNcan be a potential tool in the investigation of QSAR analysis compared with the modelsgiven in the literature. NN gave good statistical results both in fitting and prediction processes (0.861
0.845). The relevant factors controlling the anti-HIV-1 activity of TIBO derivatives have been identified. The results are along the samelines as those of our previous studies on HEPT derivatives and indicate the importance of the hydrophobic parameter in modeling the QSAR for TIBO derivatives.
HIV-1, TIBO, QSAR, neural network.
The treatment of the acquired immunodeficiency syndrome (AIDS) is the most challengingworldwide medical problem. Most of the current strategies for treating AIDS depend on inhibitingHIV-1 reverse transcriptase enzyme. In this context, the non-nucleoside reverse transcriptase inhibitors