Quantum and Statistical Study for Evaluating the Cytotoxicity Ability of Some Pyrazole Derivatives as Potent Anti Hiv-۱ Agents Inhibitors

A series of ۲۰ compounds isolated from some pyrazole derivatives were subjected to cytotoxicity test against HIV–۱. Two statistical approaches namely: Genetic Function Algorithm (GFA) and Multi Linear Regression Analysis (MLRA) were effectively used. Best three descriptors which are: VR۲_Dzv, VR۱_Dzp and PubchemFP۸۲۴ were selected for the Quantitative structural and activity relationship (QSAR) using the two aforementioned statistical approaches. The results obtained were as follows: R-squared (R۲) of ۰.۹۶۹۸, adjusted squared (R۲adj) of ۰.۹۶۰۷, cross validated R-squared (LOO- Q۲cv) value of ۰.۹۲۹۹ and external prediction ability (R۲pred) of ۰.۶۸۲۷. The result proved that the compounds are attractive platform and clinically viable for developing anti HIV-۱ 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-۱ , Validation , Cytotoxicity