Relationship between Structures and Carcinogenicities of Heterocyclic Amines

高等学校化学研究 ›› 2004, Vol. 20 ›› Issue (6): 774-777.

Relationship between Structures and Carcinogenicities of Heterocyclic Amines

JU Xue-hai^1,2, DAI Qian-huan^2,3, CHEN Sha^2,3, WANG Wen-jun²

1. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, P. R. China;
2. Center for Environmental Science, Peking University, Beijing 100871, P. R. China;
3. Center for Chemistry and Bioengineering of Cancer, Beijing Polytechnic University, Beijing 100022, P. R. China

收稿日期:2003-10-21 出版日期:2004-12-24 发布日期:2011-08-06
基金资助:
Supported by the National Natural Science Foundation of China(No.20042001) and by the Postdoctoral Foundation of the Ministry of Education P. R. China.

Relationship between Structures and Carcinogenicities of Heterocyclic Amines

JU Xue-hai^1,2, DAI Qian-huan^2,3, CHEN Sha^2,3, WANG Wen-jun²

1. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, P. R. China;
2. Center for Environmental Science, Peking University, Beijing 100871, P. R. China;
3. Center for Chemistry and Bioengineering of Cancer, Beijing Polytechnic University, Beijing 100022, P. R. China

Received:2003-10-21 Online:2004-12-24 Published:2011-08-06
Supported by:
Supported by the National Natural Science Foundation of China(No.20042001) and by the Postdoctoral Foundation of the Ministry of Education P. R. China.

摘要/Abstract

摘要： Semi-empirical molecular orbital calculations were performed on heterocyclic aromatic amines(HCAs). The relationship between the structures and the carcinogenicities can be rationally elucidated by the models based on the metabolism of HCAs and the Di-region theory. The degree of easiness for the formation of Di-region electrophilic centers determines the carcinogenic activity. There is a good linear relationship between the observed carcinogenicities and the PM3 calculated parameters, with r=0.973 and F=29.8>(F^*_0.^*₀₁).

关键词: Heterocyclic amine(HCA), Carcinogenicity, QSAR, AM1, PM3

Abstract: Semi-empirical molecular orbital calculations were performed on heterocyclic aromatic amines(HCAs). The relationship between the structures and the carcinogenicities can be rationally elucidated by the models based on the metabolism of HCAs and the Di-region theory. The degree of easiness for the formation of Di-region electrophilic centers determines the carcinogenic activity. There is a good linear relationship between the observed carcinogenicities and the PM3 calculated parameters, with r=0.973 and F=29.8>(F^*_0.^*₀₁).

Key words: Heterocyclic amine(HCA), Carcinogenicity, QSAR, AM1, PM3

JU Xue-hai, DAI Qian-huan, CHEN Sha, WANG Wen-jun. Relationship between Structures and Carcinogenicities of Heterocyclic Amines[J]. 高等学校化学研究, 2004, 20(6): 774-777.

JU Xue-hai, DAI Qian-huan, CHEN Sha, WANG Wen-jun. Relationship between Structures and Carcinogenicities of Heterocyclic Amines[J]. Chemical Research in Chinese Universities, 2004, 20(6): 774-777.

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Relationship between Structures and Carcinogenicities of Heterocyclic Amines

Relationship between Structures and Carcinogenicities of Heterocyclic Amines

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