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以有机物的分子连接性指数和微扰分子轨道指数作结构、能量参数,从分析致癌有机物分子片段与生物遗传基因DNA链互补碱基对发生共价交联的构效角度出发,首次得出产生碱基移码型或碱基置换型化学致癌的主要过程是化合物分子片段中活性原子与DNA互补碱基对间氢键的共价结合,显示致癌活性的充分必要条件是碱基对G≡C间有两个氢键与致癌分子片段发生特异交联.对100余种已知致癌物的致癌分子片段进行计算分析,成功地获得了有机物分子片段定量结构-致癌活性的估测模式.
Based on the structural and energy parameters of the organic molecular connectivity index and the perturbed molecular orbital index, the first results from the analysis of the structure-activity effects of the covalent cross-linking of complementary base pairs between the carcinogenic organic molecule fragment and the biological gene DNA strand were obtained. The basic process of base shift pattern or base substitution type chemical carcinogenesis is the covalent binding of hydrogen bonds between the complementary base pairs of active atoms and DNA in the compound molecule fragment, and the necessary and sufficient condition for displaying the oncogenic activity is the base pair G≡C. There are two hydrogen bonds between carcinogens and specific cross-linking. Carcinogenic molecular fragments of more than 100 kinds of known carcinogens were calculated and analyzed, and the quantitative structures of organic molecules were estimated successfully.