Toxicity Study and in silico ADME of some selected Anti-HIV agents inhibitors
Keywords:
Anti-HIV agents, Toxicity, Validation, Y- randomizationAbstract
Quantitative structural and cytotoxicity relationship (QSCR) has been carried out on twenty pyrindine-4-carboxylate derivatives using genetic function approximation combined with multiple linear regression (GFA-MLR). The following results were obtained by GFA-MLR using three descriptors AATS6i, MAT57e and TDB9s; R-squared, R2 = 0.888666, Adjusted R-squared, R2adj= 0.855266, cross validated R-squared, LOO-Q2CV = 0.710242, Y-randomization, cR2p = 0.793663 and external prediction, R2prediction = 0.8184. Their physiochemical properties are in agreement with a rule given by Lipinski’s rule and results of molecular weight ? 500 daltons, hydrogen acceptors of ? 10, hydrogen bond donors of ? 5 and octanol water partition coefficient ? 5 were obtained. This research provides an understanding on new HIV drugs with reduced toxicity and greater effectiveness.
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