Quantitative structure-cytotoxicity relationship of anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives

Both AM1 semi-empirical quantum chemistry method and HF/3-21g* ab initio method were  employed to get related parameters or descriptors, particularly, the parameters of the solvation energy ΔG with polarizable continuum model, for 42 anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives with known cytotoxicity.  With parameters of quantum chemical calculation and traditional ones, 2 multiple linear regression models were obtained.  The better regression equation has a high correlation coefficient (r = 0.938) and a low standard deviation (s = 0.125) and the squared correlation coefficient Q² of the cross-validation is 0.799 (literaure: 0.740) by leave-one-out method.  The results have certain significance for the design of new anti-HIV-1 drugs with lower cytotoxicity.