[1]胡辰尧,王涛,居学海,等.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(02):348-352.
 HU Chen-yao,WANG Tao,JU Xue-hai,et al.Density Functional Study of Relationship Between Structure and Carcinogenicity/Mutagenicity of Heterocyclic Aromatic Amines[J].Journal of Nanjing University of Science and Technology,2012,36(02):348-352.
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杂环芳胺结构与致癌性和致突性的密度泛函研究
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《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

卷:
36卷
期数:
2012年02期
页码:
348-352
栏目:
出版日期:
2012-04-30

文章信息/Info

Title:
Density Functional Study of Relationship Between Structure and Carcinogenicity/Mutagenicity of Heterocyclic Aromatic Amines
作者:
胡辰尧; 王涛; 居学海; 曾秀琳;
南京理工大学化工学院;
Author(s):
HU Chen-yaoWANG TaoJU Xue-haiZENG Xiu-lin
School of Chemical Engineering,NUST,Nanjing 210094,China
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
Keywords:
heterocyclic aromatic amines carcinogenicity mutagenicity quantitative structure-activity relationship density functional theory
分类号:
R730.2
摘要:
根据杂环芳胺(HCAs)在生物体内的代谢特征,用DFT-B3LYP方法分别进行了19种杂环芳胺类致癌/致突化合物在气相和水溶剂下的量子化学计算,获得了其结构与致癌性和致突性的相关关系。结果表明:9种HCAs的致癌性与分子的前线轨道能量之差ΔEgap,neutral、最高占有轨道能量EHOMO及与氨基相连的稠环数n有较好的线性关系,相关系数r为0.969,F检验因子为25.47(大于其F0*.*01临界值)。对19种致突性HCAs在水溶剂化条件下的计算表明:分子偶极矩μ和Ar-NH+离子前线轨道能级差ΔEgap,ion及其平方与致突性密切相关,r为0.912,F为17.3(大于其F0*.*01临界值)。
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 carcinogenicity 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 ΔEgap,neutral,the energy of highest occupied-molecular orbital EHOMO and the number of fused rings linked to the amine group n.The related coefficient r is 0.969,and the F factor is 25.47(larger than the corresponding critical value F* *0.01).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+ΔEgap,ion and its square and the fused ring number.The r is 0.912 and F is 17.3(larger than F* *0.01).

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更新日期/Last Update: 2012-10-12