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丙二醛与DNA碱基交联反应的AM1研究

Keywords: AM1,MDA,碱基对,DNA修饰,反应机理

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Abstract:

采用量子化学AM1方法对丙二醛与DNA碱基对的加合反应进行了计算,从电荷分布、几何构型及能量变化等方面分析了反应的动力学及热力学特征.结果显示:丙二醛与G-C或A-T碱基对经亲核加成反应而发生交联,反应分3步完成,生成过渡态1为反应的动力学决定步骤,有较高的活化能.总反应为放热过程,在热力学上十分有利于反应的发生.加成过程中电子由碱基向丙二醛转移,羰基氧的质子化对电子转移起促进作用.丙二醛与DNA互补碱基对形成加成产物后可引起DNA在复制中的编码错误,从而导致其致癌性.

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