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Quantitative structure-cytotoxicity relationship of anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives / 药学学报
Acta Pharmaceutica Sinica ; (12): 274-278, 2010.
Article in Chinese | WPRIM | ID: wpr-250630
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.
Subject(s)
Full text: Available Index: WPRIM (Western Pacific) Main subject: Pharmacology / Linear Models / Chemistry / Anti-HIV Agents / Quantitative Structure-Activity Relationship / Toxicity / Imidazoles / Models, Chemical Language: Chinese Journal: Acta Pharmaceutica Sinica Year: 2010 Type: Article

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Full text: Available Index: WPRIM (Western Pacific) Main subject: Pharmacology / Linear Models / Chemistry / Anti-HIV Agents / Quantitative Structure-Activity Relationship / Toxicity / Imidazoles / Models, Chemical Language: Chinese Journal: Acta Pharmaceutica Sinica Year: 2010 Type: Article