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

Document Type : Research Paper


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


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.


[1] S.A. Ugochukwu, G. A. Shallangwa, A. Uzairu, Turkish Computa. and Theo. Chem., 4,  32(2020).
[2] E. I. Edache, A. Uzairu, S. E. Abeche, Int. J. Inno. Res. and Deve., 4, 374 (2015).
[3]  F. Soualmia, S. Belaidi, N. Tchouar, T. Lanez, J. Funda. and App. Sci., 12, 392 (2020).
[4]  G. Liu, R. Luo, Y. Zhou, X. Zhang, J. Li, L. Yang, Y. Zheng, H. Liu, MDPI AG J., 21, 1198 (2016).
 [5] C. W. Yap, J. computa. chem., 32, 1466 (2011).
[6] A. Tropsha, Mol. Inf., 29, 476 (2010).
[7] P. Gramatica, Comb. Sci., 26, 694 ( 2007).
[8] S. A. Elijah, S. Uba, A. Uzairu, J. King Saud Uni. Sci., 32, 67 (2020).
[9] V. Ravichandran, R. Harish,  J. Abhishek,  S. Shalini,  P. V. Christapher, A. K. Ram, Int. J. Drug Design and Disco., 2, 511 (2011).
[10] E.I. Edache, H. U. Hambali, D.E. Author, A. Oluwaseye, O. C. Chinweuba, Int. Res. J. pure and Appl. chem., 11, 1(2016).