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.
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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