QSAR Studies of Non-Nucleoside Reverse Transcriptase Inhibitors: The Hydrophobic Effect

Authors: Douali, L.; Cherqaoui, D.

Source: Current Computer - Aided Drug Design, Volume 2, Number 1, March 2006 , pp. 21-29(9)

Publisher: Bentham Science Publishers

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Abstract:

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are promising compounds in the search for potent and selective drugs for the treatment of AIDS. Although they are structurally diverse, the NNRTIs exhibit a striking similarity in their mode of action on the reverse transcriptase (RT) hydrophobic pocket. Several quantitative structure-activity relationship (QSAR) studies have been devoted to the HEPT and TIBO derivatives acting as NNRTIs. Thanks to their ability to perform non-linear mapping of the physicochemical descriptors to the corresponding biological activity, neural networks (NNs) proved to be a powerful QSAR modeling technique for this series of inhibitors. They show the importance of hydrophobic character of these compounds in their anti-HIV activity variation.

One of the purposes of QSAR analyses is to understand the forces governing the activity of a particular class of compounds and to assist drug design. The present work rationalizes in depth the relationship between the hydrophobic character of NNRTIs and their anti-HIV activity. The variation of anti-HIV activity with respect to the hydrophobic parameters is performed by means of NNs and its non-linear aspect is discussed. There is a similarity in the hydrophobic character of TIBO and HEPT derivatives.

Keywords: QSAR; hydrophobicity; non-linear; neural networks; anti-HIV; NNRTIs; HEPT; TIBO

Document Type: Research article

Affiliations: 1: Departement de Chimie, Faculte des Sciences Semlalia BP 2390 Universite Cadi Ayyad, Marrakech, Morocco.

Publication date: 2006-03-01

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Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.

QSAR Studies of Non-Nucleoside Reverse Transcriptase Inhibitors: The Hydrophobic Effect

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