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