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

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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.

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Authors and Affiliations

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

    Veerasamy Ravichandran, Abhishek Jain & Ram K. Agrawal

  2. Government College of Pharmacy, Osmanpura, Aurangabad, Maharashtra, 431001, India

    Vishnukanth Mourya

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  1. Veerasamy Ravichandran
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  2. Abhishek Jain
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  3. Vishnukanth Mourya
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  4. Ram K. Agrawal
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Correspondence to Ram K. Agrawal.

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Ravichandran, V., Jain, A., Mourya, V. et al. Prediction of anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amines: A QSAR study. Chem. Pap. 62, 596–602 (2008). https://doi.org/10.2478/s11696-008-0072-5

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  • DOI: https://doi.org/10.2478/s11696-008-0072-5

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