Prediction of anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amines: A QSAR study

Ravichandran, Veerasamy, Jain, Abhishek, Mourya, Vishnukanth and Agrawal, Ram K. Prediction of anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amines: A QSAR study Chemical Papers, Vol.62, No. 6, 2008, 596-602

Document type: Článok z časopisu / Journal Article
Collection: Chemical papers  

Author(s) Ravichandran, Veerasamy
Jain, Abhishek
Mourya, Vishnukanth
Agrawal, Ram K.
Title Prediction of anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amines: A QSAR study
Journal name Chemical Papers
Publication date 2008
Year available 2008
Volume number 62
Issue number 6
ISSN 0366-6352
Start page 596
End page 602
Place of publication Poland
Publisher Versita
Collection year 2008
Language english
Subject 250000 Chemical Sciences
270000 Biological Sciences
270100 Biochemistry and Cell Biology
Abstract/Summary A QSAR study on a series of pyrimidinyl and triazinyl amines was performed to explore the physico-chemical parameters responsible for their anti-HIV activity and cytotoxicity. Physico-chemical parameters were calculated using WIN CAChe 6.1. Stepwise multiple linear regression analysis was carried out to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The selected best QSAR models showed correlation coefficient R of 0.914 and 0.901, and cross-validated squared correlation coefficient Q 2 of 0.685 and 0.691 for anti-HIV activity and cytotoxicity, respectively. The developed significant QSAR model indicates that hydrophobicity of the whole molecule plays an important role in the anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amine derivatives. When hydrophobicity is increased, anti-HIV activity of the present series of compounds is decreased leading to high cytotoxicity.
 
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