Toxicity Study and in silico ADME of some selected Anti-HIV agents inhibitors

Authors

  • S.U. Ahanonu Department of chemistry, Ahmadu University, Zaria, Nigeria
  • G.A. Shallangwa Department of chemistry, Ahmadu University, Zaria, Nigeria
  • Y.A. Dallatu Department of chemistry, Ahmadu University, Zaria, Nigeria
  • A. Ibrahim Department of chemistry, Ahmadu University, Zaria, Nigeria

Keywords:

Anti-HIV agents, Toxicity, Validation, Y- randomization

Abstract

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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Published

2021-10-31

How to Cite

Ahanonu, S., Shallangwa, G., Dallatu, Y., & Ibrahim, A. (2021). Toxicity Study and in silico ADME of some selected Anti-HIV agents inhibitors. International Journal of Scientific Research in Chemical Sciences, 8(5), 15–18. Retrieved from https://ijsrcs.isroset.org/index.php/j/article/view/104

Issue

Vol. 8 No. 5 (2021): October

Section

Research Article

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