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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．
Addition reaction of malondialdehyde and DNA base pairs was calculated by AM1 quantum chemistry method. The kinetics and thermodynamic characteristics of the reaction were analyzed from the charge distribution, geometry configuration and energy change. The results showed that the reaction of malondialdehyde with G-C or A-T base pairs by the nucleophilic addition reaction, the reaction was completed in three steps, the transition state 1 generation kinetic decision steps, a higher activation energy. The total reaction is exothermic and thermodynamically very conducive to the reaction. During the addition of electrons from the base to the transfer of malondialdehyde, carbonyl oxygen protonation on the role of promoting electron transfer. The formation of an adduct of malondialdehyde with a DNA complementary base pair causes the DNA to be miscoded in replication, resulting in its carcinogenicity.