QSAR for anti-HIV activity of HEPT derivatives.
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.
Bazoui
H
H
UFR 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.
Zahouily
M
M
Boulajaaj
S
S
Sebti
S
S
Zakarya
D
D
D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology*; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors; D015497:HIV-1 / Q000187:drug effects*; D016014:Linear Models; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry / Q000494:pharmacology; D013941:Thymine / Q000031:analogs & derivatives* / Q000737:chemistry* / Q000494:pharmacology*
D019380:Anti-HIV Agents; D018894:Reverse Transcriptase Inhibitors; C061818:1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine; D054303:HIV Reverse Transcriptase; D013941:Thymine