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本文以三种简化的模型分子模拟多环芳烃湾区代谢历程最终致癌物二醇环氧化物的三种空间异构体(反式平伏键型,顺式直立键型,顺式平伏键型),用量子化学从头计算(STO-3G)和分子静电势方法研完了多环芳烃最终致癌物致癌活性与其空间构型的关系.从计算所得的E_(LUMO)值、环氧与碳原子间重迭集居数、偶极矩以及分子静电势图的特征分析,表明无论顺式或反式构型,其二醇羟基取平伏健均比取直立键构型有利于与生物大分子负电中心的反应,故其致癌活性应较强.这些都与实验事实相符,从而支持了化学致癌的亲电反应机理和D.M.Jerina的湾区理论。
In this paper, three simplified model molecules are used to simulate the three spatial isomers of the carcinogenic diol epoxides (transparagraphic bond, cis-cis bond and cis-dipole bond) , The relationship between the final carcinogenic carcinogenicity of polycyclic aromatic hydrocarbons (PAHs) and their spatial configuration was studied by means of STO-3G and molecular electrostatic potentials. From the calculated LUMO values, the relationship between epoxy and carbon atoms The results showed that the diastereoselectivities of the diol hydroxyl groups were the same as those of the orthosteric bond, which was in favor of the negative charge center of the biomacromolecule Reaction, so its oncogenic activity should be strong, which are consistent with the experimental facts, thus supporting the electrophilic reaction mechanism of chemical carcinogenesis and DM Bay Area Bayesian theory.