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

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 ou...

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Bibliographic Details
Published in:Chemical papers 2008-12, Vol.62 (6), p.596-602
Main Authors: Ravichandran, Veerasamy, Jain, Abhishek, Mourya, Vishnukanth, Agrawal, Ram K.
Format: Article
Language:English
Subjects:
anti-HIV activity
Biochemistry
Biotechnology
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
cytotoxicity
Industrial Chemistry/Chemical Engineering
Materials Science
Medicinal Chemistry
multiple linear regression
Original Paper
pyrimidinyl amines
QSAR
triazinyl amines
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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.
ISSN:0366-6352
1336-9075
1336-9075
DOI:10.2478/s11696-008-0072-5