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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
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Document type:
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Článok z časopisu / Journal Article |
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Collection:
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Chemical papers
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| Author(s) |
Ravichandran, Veerasamy
Jain, Abhishek
Mourya, Vishnukanth
Agrawal, Ram K.
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| Title |
Prediction of anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amines: A QSAR study
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| Journal name |
Chemical Papers
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| Publication date |
2008
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| Year available |
2008
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| Volume number |
62
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| Issue number |
6
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| ISSN |
0366-6352
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| Start page |
596
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| End page |
602
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| Place of publication |
Poland
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| Publisher |
Versita
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| Collection year |
2008
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| Language |
english
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| Subject |
250000 Chemical Sciences
270000 Biological Sciences
270100 Biochemistry and Cell Biology
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| 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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