QSAR for anti-HIV activity of HEPT derivatives

被引：39

作者：

Bazoui, H

Zahouily, M

Boulajaaj, S

Sebti, S

Zakarya, D

机构：

[1] Fac Sci & Tech, Dept Chim, UFR Chim Appl, Lab Synth Organ & Traitement Informat Chim, Mohammadia 20650, Morocco

[2] Univ Hassan II Mohammadia, Lab Chim Organ Appl, Fac Sci Ben Msik, Casablanca, Morocco

来源：

SAR AND QSAR IN ENVIRONMENTAL RESEARCH | 2002年 / 13卷 / 06期

关键词：

QSAR; anti-HIV activity; HEPT; pertinent descriptors; regression analysis; artificial neural network;

D O I：

10.1080/1062936021000020035

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

QSARs were derived for 103 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 means of multiple linear regression (MLR) and artificial neural network (ANN) techniques. Considering the relevant descriptors obtained from the MLR, a correlation coefficient of 0.92 (n = 95) was obtained with a 4-5-1 ANN model. The contribution of each descriptor to the structure-activity relationships was evaluated. The results showed that the anti-HIV activity of HEPT derivatives was strongly dependent on hydrophobic character and also steric factors of substituents.

引用

页码：567 / 577

页数：11

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