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QUANTITATIVE EXPLANATION ON structure-carcinogenic ACTIVITY RELATIONSHIP OF AROMATIC AMINES BY DI-REGION THEORY

Science China Chemistry 1991年第5期34卷 547-559页

作者：戴乾圜郑菁英王宗一 Center for Chemistry and Bioengineering of Cancer Beijing Polytechnic University Beijing 100022. PRC

Di-region theory, the theory for the mechanism of carcinogenesis, has been extendedsuccessfully on the quantitative structure-carcinogenic activity relationship (QSCAR) of 63aromatic amines. A quantitative equation for the QSCAR of aromatic amines has been estab-lished by the mechanism conception of the specialized di- functional alkylation between thenitrenium ion of the amino group and the epoxide of the aromatic ring. The agreementbetween calculation and experiment comes up to 98%. Thus, it can now express the puzzlingvariation of the carcinogenicity of aromatic amines, as a comprehensible structure-chemicalreactivity relationship.

关键词： aromatic amine di-region theory mechanism of carcinogenesis structure-carcinogenic activity relationship (SCAR) carcinogenesis turned on by transcription genes

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

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Science China Chemistry 1989年第7期32卷 776-790页

作者：戴乾圜钟儒刚 Center for Chemistry & Bioengineering of Cancer Beijing Polytechnic University

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

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

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