Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals

doi:10.1088/1674-1056/27/2/027102

中国物理B ›› 2018, Vol. 27 ›› Issue (2): 27102-027102.doi: 10.1088/1674-1056/27/2/027102

所属专题： SPECIAL TOPIC — Soft matter and biological physics

• SPECIAL TOPIC—Soft matter and biological physics • 上一篇下一篇

Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals

Rongri Tan(谈荣日), Huixuan Liu(刘慧宣), Damao Xun(寻大毛), Wenjun Zong(宗文军)

1. College of Communication and Electronics, Jiangxi Science & Technology Normal University, Nanchang 330013, China;
2. Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China

收稿日期:2017-08-30 修回日期:2017-12-01 出版日期:2018-02-05 发布日期:2018-02-05
通讯作者: Rongri Tan E-mail:rrtan@163.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11564015 and 61404062), the Research Fund for the Doctoral Program of China (Grant No. 3000990110), and the Fund for Distinguished Young Scholars of Jiangxi Science & Technology Normal University (Grant Nos. 2015QNBJRC002 and 2016QNBJRC006).

Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals

Rongri Tan(谈荣日)^1,2, Huixuan Liu(刘慧宣)¹, Damao Xun(寻大毛)¹, Wenjun Zong(宗文军)¹

1. College of Communication and Electronics, Jiangxi Science & Technology Normal University, Nanchang 330013, China;
2. Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China

Received:2017-08-30 Revised:2017-12-01 Online:2018-02-05 Published:2018-02-05
Contact: Rongri Tan E-mail:rrtan@163.com
About author:71.15.Mb; 82.20.Kh; 82.39.-k; 87.15.Fh
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11564015 and 61404062), the Research Fund for the Doctoral Program of China (Grant No. 3000990110), and the Fund for Distinguished Young Scholars of Jiangxi Science & Technology Normal University (Grant Nos. 2015QNBJRC002 and 2016QNBJRC006).

摘要/Abstract

摘要： The radiation damage of adenine base was studied by B3LYP and MP2 methods in the presence of hydroxyl radicals to probe the reactivities of five possible sites of an isolated adenine molecule. Both methods predict that the C8 site is the more vulnerable than the other sites. For its bonding covalently with the hydroxyl radicals, B3LYP predicts a barrierless pathway, while MP2 finds a transition state with an energy of 106.1 kJ/mol. For the hydroxylation at the C2 site, the barrier was calculated to be 165.3 kJ/mol using MP2 method. For the dehydrogenation reactions at five sites of adenine, B3LYP method predicts that the free energy barrier decreases in the order of H8 > H2 > HN62 > HN61 > HN9.

关键词: DNA damage, radicals, adenine, dehydrogenation

Abstract: The radiation damage of adenine base was studied by B3LYP and MP2 methods in the presence of hydroxyl radicals to probe the reactivities of five possible sites of an isolated adenine molecule. Both methods predict that the C8 site is the more vulnerable than the other sites. For its bonding covalently with the hydroxyl radicals, B3LYP predicts a barrierless pathway, while MP2 finds a transition state with an energy of 106.1 kJ/mol. For the hydroxylation at the C2 site, the barrier was calculated to be 165.3 kJ/mol using MP2 method. For the dehydrogenation reactions at five sites of adenine, B3LYP method predicts that the free energy barrier decreases in the order of H8 > H2 > HN62 > HN61 > HN9.

Key words: DNA damage, radicals, adenine, dehydrogenation

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

82.20.Kh (Potential energy surfaces for chemical reactions) 82.39.-k (Chemical kinetics in biological systems) 87.15.Fh (Bonding; mechanisms of bond breakage)

谈荣日, 刘慧宣, 寻大毛, 宗文军. Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals[J]. 中国物理B, 2018, 27(2): 27102-027102.

Rongri Tan(谈荣日), Huixuan Liu(刘慧宣), Damao Xun(寻大毛), Wenjun Zong(宗文军). Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals[J]. Chin. Phys. B, 2018, 27(2): 27102-027102.

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Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals

Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals

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