N^6-甲基腺嘌呤与羟基自由基反应机理的研究

Study on Reaction Mechanism of N^6-methyladenine and Hydroxyl Radical

为明确细胞癌变、衰老、死亡等问题,揭示导致DNA发生损伤反应的机理十分重要。其中重要的一类使DNA损伤的反应是羟基·OH氧化DNA中的碱基。运用量子化学理论计算方法,研究了·OH与N^6-甲基腺嘌呤(m6 A)的反应机理。从反应能垒及产物稳定性方面综合考虑,m^6 A与·OH最可能发生的反应是·OH加成到m^6 A的C(8)位,其次是·OH夺取m^6 A的N(6)H、N(6)甲基H及N(9)H。这些计算结果能够为实验研究提供理论上的指导。

In order to figure out problems such as cancer,aging,and cell death,it is important to reveal the mechanisms of reactions causing DNA damage.One important reaction that causes DNA damage is hydroxyl radical oxidase DNA bases.Using theoretical calculations,reaction mechanisms of N-6-methyladenine and hydroxyl radical have been investigated in this study.Considering the reaction energy barrier and product stability,the most likely reaction of N-6-methyladenine and hydroxyl radical is C（8）addition,which is followed by N（6）H abstraction,N（6）methyl H abstraction and N（9）H abstraction.These theoretical calculation results can offer theoretical instruction for the experiment study.