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

Veerasamy Ravichandran, Abhishek Jain, Vishnukanth Mourya, and Ram K. Agrawal

Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Dr. Hari Singh Gour University, Sagar (M.P), 470 003, India



Received: 13 February 2008  Revised: 21 March 2008  Accepted: 21 March 2008

Abstract: 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.

Keywords: QSAR - anti-HIV activity - cytotoxicity - multiple linear regression - pyrimidinyl amines - triazinyl amines

Full paper is available at

DOI: 10.2478/s11696-008-0072-5


Chemical Papers 62 (6) 596–602 (2008)

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