QUANTITATIVE PATTERN RECOGNITION FOR STRUCTURE-CARCINOGENIC ACTIVITY RELATIONSHIP OF N-NITROSO COMPOUNDS BASED UPON DI-REGION THEORY

作     者：戴乾圜 钟儒刚 DAI QIAN-HUAN;ZHONG RU-GANG Center for Chemistry & Bioengineering of Cancer, Beijing Polytechnic University

作者机构：Center for Chemistry & Bioengineering of Cancer Beijing Polytechnic University 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：1989年第32卷第7期

页      面：776-790页

核心收录：

学科分类：0810[工学-信息与通信工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 07[理学] 0708[理学-地球物理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：Project supported the National Natural Science Foundation of China 

主　　题：N-nitroso compounds Di-region theory pattern recognition chemical carcinogenesis structure-carcinogenic activity relationship 

摘      要：In this paper, it is evidenced by the quantitative structu re-carcinogenic activity relation-ship (QSCAR) and the pattern recognition treatment of N-nitroso compounds (NNC) that thekey step of carcinogenesis induced by NNC is the cross-linking on the complementary basepair of DNA, through the bifunctional alkylation between α-carbon and another carbonwithin the same chain. The alkylation by the α-carbon atom is through the diazonium salt,but that by the atom other than the α-position is through the active ester formed from thehydroxylated metabolite of the chain. Therefore, the alkylation by the β-position of NNC,or by its γ-position under suitable conditions, of which the distances from the α-positionboth approach 2. 80-3. 00 A, would be the most favourable positions along with the α-posi-tion for the cross-linking to occur between the complementary base pairs of DNA, whichwill yield the carcinogenic activity of NNC. The above conception of bifunctional alkyla-tion can reduce the QSCAR of NNC