| α-二羰基化合物的结构-致突活性关系 |
| 摘要点击 845 全文点击 1461 投稿时间：1999-01-20 |
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| 中文关键词 α-二羰基化合物 构效关系 致突性 活化能 AM1 |
| 英文关键词 dicarbonyl compounds QSAR mutagenesis activation energy AM1 |
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| 中文摘要 |
| 采用AM1 方法计算6 个α-二羰基化合物与DNA 碱基鸟嘌呤环外N2 发生亲电加成反应的速率控制步骤的活化能及分子结构和电子结构,研究其结构-致突活性关系.多元线性回归结果表明:可用烷化反应活化能、LUMO能量、分子量表面积比和羰基碳原子的正电性表示化合物的致突活性指数,获得很好的回归效果(回归系数R= 0.9998).以本文提出的方程对这些化合物的致突性进行计算,所得到的结果与实验结果吻合得很好。 |
| 英文摘要 |
| The activation energy of basic reactions of α-dicarbonyl compounds with N2-Guanine and structure and electrical properties were computed using AM1 semiempirical method.The quantitative structure-activity-relationship analysis was carried out by multiple regression method and a quantitative equation(Regr.Coef. R=0.9998)was introduced which consists of activation energy,LUMO energy,charge on carbonyl carbon and ratio of weight to surface of molecular.The mutagenic activities calculated by this equation are well accordant with the experimental results. |
