A first-principles study of electron attachment to the fully hydrated bromonucleobases
A first-principles study of electron attachment to the fully hydrated bromonucleobases
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DOI：
10.1016/j.cplett.2014.01.052
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发表时间：
2014-03-18
影响因子：
2.8
通讯作者：
Rak, Janusz
中科院分区：
文献类型：
--
作者：
Wieczor, Milosz;Wityk, Pawel;Rak, Janusz
用从头算分子动力学方法研究了四种溴代核碱基（BrX）在水溶液中的降解机理。需要几个fs长的动力学来将电子定位在核碱基上。通过电子连接产生的BrX阴离子自由基通过溴阴离子提取、无屏障（嘌呤）或低屏障（嘧啶）降解为反应性核碱基自由基。嘌呤和嘧啶的解离行为的这种差异表明溴化嘌呤阴离子应该比它们的嘧啶对应物更有效地解离。(C)2014爱思唯尔有限公司版权所有。
Degradation mechanism of four brominated nucleobases (BrX), potential DNA radiosensitizers, is studied in explicit water solution, using ab initio molecular dynamics. Several fs long dynamics is needed to localize an electron on the nucleobase. Produced by electron attachment BrX anion radical degrades through the bromide anion abstraction, barrier-free (purines) or with low barrier (pyrimidines), to a reactive nucleobase radical. Such differences in dissociative behavior of purines and pyrimidines suggest that brominated purine anions should dissociate more effectively than their pyrimidine counterparts. (C) 2014 Elsevier B.V. All rights reserved.