南京理工大学学报（自然科学版）2012，Vol.36Issue(2)：348-352,5.
杂环芳胺结构与致癌性和致突性的密度泛函研究
Density Functional Study of Relationship Between Structure and Carcinogenicity/Mutagenicity of Heterocyclic Aromatic Amines
胡辰尧 1王涛 1居学海 1曾秀琳1
作者信息
- 1. 南京理工大学化工学院,江苏南京210094
- 折叠
摘要
Abstract
Based on the metabolic mechanisms of the heterocyclic aromatic amines( HCAs) in the organism, the. DFT-B3LYP quantum chemistry calculations are performed on 19 HCAs with careinogenicity and mutagenicity in the gaseous state or the water solvent, and the relationships between the structures and the carcinogenicity/mutagenicity are established. Results show that the carcinogenicity for 9 HCAs is related with their frontier orbital gap △Egap neutra], the energy of highest occupied-molecular orbital EHOMO and the number of fused rings linked to the amine group re. The related coefficient r is 0.969,and the F factor is 25.47(larger than the corresponding critical value F0.01 ). The mutagenicity of 19 HACs in the water solvent is related to their molecular dipole moment μ,the frontier orbital gap of the Ar-NH+AEgep,ion and its square and the fused ring number. The r is 0. 912 and F is 17. 3(larger than F0.01 ) .关键词
杂环芳胺/致癌性/致突性/定量结构-活性关系/密度泛函理论Key words
heterocyclic aromatic amines/ carcinogenicity/ mutagenicity/ quantitative structure-activity relationship/ density functional theory分类
化学化工引用本文复制引用
胡辰尧,王涛,居学海,曾秀琳..杂环芳胺结构与致癌性和致突性的密度泛函研究[J].南京理工大学学报（自然科学版）,2012,36(2):348-352,5.
