Quantitative structure-cytotoxicity relationship of anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives.
- Author:
Fang-rong XU
1
;
Jiang-bo LI
Author Information
1. School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai 200240, China.
- Publication Type:Journal Article
- MeSH:
Anti-HIV Agents;
chemistry;
pharmacology;
toxicity;
Imidazoles;
chemistry;
pharmacology;
toxicity;
Linear Models;
Models, Chemical;
Quantitative Structure-Activity Relationship
- From:
Acta Pharmaceutica Sinica
2010;45(2):274-278
- CountryChina
- Language:Chinese
-
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.
