| 严钱钱,吴丽丹,曾志虹,曾楠.化学通报,2020,83(3):265-271. |
| 羟基自由基与N6,N6-二甲基腺嘌呤反应机理研究 |
| Study on Reaction Mechanism of N6,N6-Dimethyladenine and Hydroxyl Radical |
| 投稿时间：2019-10-18 修订日期：2019-12-20 |
| DOI： |
| 中文关键词: 羟基自由基 N6,N6-二甲基腺嘌呤 反应机理 加成反应 夺氢反应 |
| 英文关键词:·OH N6,N6-dimethyladenine Reaction mechanism Addition reaction H abstraction reaction |
| 基金项目:上饶师范学院大学生创新训练项目（2019-CX-65）资助 |
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| 中文摘要: |
| N6，N6-二甲基腺嘌呤（DMAP）是生物分子的组成部分，在决定生物分子的活性和构型性能方面起到了重要作用。羟基自由基（·OH）可与DMAP反应，改变其结构，从而影响它的生物功能。因此有必要了解DMAP与·OH反应的具体过程。本文运用量子化学方法从理论上研究了·OH与DMAP的反应机理。根据反应的能垒及产物的稳定性，DMAP与·OH最可能的反应是·OH夺取DMAP的N（6）甲基H、N（9）H以及·OH加成到DMAP的C（8）位。N（6）位的甲基化提高了腺嘌呤的反应活性，也影响了其与·OH的反应机理。 |
| 英文摘要: |
| N6,N6-Dimethyladenine (DMAP) is component of biomolecules and plays important roles in determining the activity and conformational properties of biomolecules. Hydroxyl radical (·OH) can react with DMAP to change its structure and influence its biological function. It is necessary to understand how DMAP reacts with·OH. In this paper, reaction mechanisms of DMAP and·OH have been investigated using theoretical calculations. Based on the stability of reaction energy barrier and product, the most likely reaction of DMAP and·OH is N(6) methyl H abstraction, N(9)H abstraction and C(8) addition. Methylation on N(6) improves the reactivity of adenine, and affects its reaction mechanism with·OH. |
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