quantum and statistical study for evaluating the cytotoxicity ability of some pyrazole derivatives as potent anti hiv-1 agents inhibitors

quantum and statistical study for evaluating the cytotoxicity ability of some pyrazole derivatives as potent anti hiv-1 agents inhibitors

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.