Structure-Activity anti-HIV-1 Relationships Study

of a Series of HEPT

H. Bazoui1,2, M. Zahouily1*, D. Zakarya1, S. Sebti2, S. Boulajaaj2

1UFR Chimie Appliquée. Laboratoire de Synthèse Organique et Traitement de l’Information Chimique. Département de Chimie. Faculté des Sciences et Techniques. B.P. 146. Mohammadia 20650. Maroc

2Laboratoire de Chimie Organique Appliquée (LCOA). Faculté des Sciences Ben M’Sik B.P. 7955 Sidi Othmane.

Université Hassan II- Mohammadia. Casablanca. Maroc.

* Corresponding author. E-mail : zahouily@voila.fr

Received : 10 May 2001; revised version accepted :25 February 2002

Abstract

Quantitative structure-activity relationships (QSAR) have been established for 76 analogues of
1-[(2-hydroxyethoxy) methyl]-6-(phenylthio)thymine (HEPT) a potent inhibitor of the HIV-1 reverse transcriptase (RT). The activity of these compounds was investigated by mean of multiple linear regression (MLR) technique. Considering the relevant descriptors obtained by stepwise procedure in multiple linear regression technique. a correlation coefficient of 0.96 was obtained with a standard deviation of 0.32.The contribution of each descriptor to the structure-activity relationships was evaluated.

The results obtained indicate that the anti-HIV-1 activity of HEPT derivatives is strongly dependent on hydrophobic character as expressed by logP(R1) and logP(R3) and also steric factors of substituent R4 MR(R4) and WM(R4).

Keywords: QSAR; Anti-HIV-1 activity; HEPT; Relevant descriptors; MLR.

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