International Journal of New Chemistry
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Quantum and Statistical Study for Evaluating the Cytotoxicity Ability of Some Pyrazole Derivatives as Potent Anti Hiv-1 Agents Inhibitors

Document Type : Research Paper

Authors

Ahanonu Saviour Ugochukwu
Adamu Gideon Shallangwa
Adamu Uzairu

Department of Chemistry, Ahmadu Bello University, Zaria- Nigeria.

https://doi.org/10.22034/ijnc.2020.134741.1126
Abstract
A series of 20 compounds isolated from some pyrazole derivatives were subjected to cytotoxicity test against HIV–1. Two statistical approaches namely: Genetic Function Algorithm (GFA) and Multi Linear Regression Analysis (MLRA) were effectively used. Best three descriptors which are: VR2_Dzv, VR1_Dzp and PubchemFP824 were selected for the Quantitative structural and activity relationship (QSAR) using the two aforementioned statistical approaches. The results obtained were as follows: R-squared (R2) of 0.9698, adjusted squared (R2adj) of 0.9607, cross validated R-squared (LOO- Q2cv) value of 0.9299 and external prediction ability (R2pred) of 0.6827. The result proved that the compounds are attractive platform and clinically viable for developing anti HIV-1 drugs. Multivariate statistics with chemical descriptors molecular shape and polarizability may be useful for the evaluation of cytotoxicity of pyrazole.

Keywords

QSCR
Pyrazole Derivatives
Anti-HIV-1
Validation
Cytotoxicity
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International Journal of New Chemistry
Volume 8, Issue 2
Spring 2021
Pages 131-141

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