Prediction of anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amines: A QSAR study |
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Authors: | Veerasamy Ravichandran Abhishek Jain Vishnukanth Mourya Ram K Agrawal |
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Institution: | (1) Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Dr. Hari Singh Gour University, Sagar (M.P), 470 003, India;(2) Government College of Pharmacy, Osmanpura, Aurangabad, Maharashtra, 431001, India |
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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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Keywords: | QSAR anti-HIV activity cytotoxicity multiple linear regression pyrimidinyl amines triazinyl amines |
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