title: [Quantitative structure-cytotoxicity relationship of anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives].
abstract: 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 delta G 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.
authors.affiliation: School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai 200240, China.
authors.forename: Fang-rong
authors.initials: FR
authors.lastname: Xu
authors.forename: Jiang-bo
authors.initials: JB
authors.lastname: Li
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry / Q000494:pharmacology / Q000633:toxicity; D007093:Imidazoles / Q000737:chemistry / Q000494:pharmacology / Q000633:toxicity; D016014:Linear Models; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship
chemical_list: D019380:Anti-HIV Agents; D007093:Imidazoles