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浙江大学学报（理学版）
浙江大学学报（理学版）  2019, Vol. 46 Issue (6): 705-715    DOI: 10.3785/j.issn.1008-9497.2019.06.013
物理学     
水液相环境下羟自由基诱导的苯丙氨酸分子损伤机理
潘宇1, 庄严2, 姜春旭3, 刘薛涛1, 陶思宇1, 佟华1, 王佐成1
1.白城师范学院 物理学院，吉林白城 137000
2.白城师范学院 计算机科学学院，吉林 白城137000
3.白城师范学院 传媒学院，吉林 白城 137000
Mechanism of phenylalanine damage induced by hydroxyl radicals in water-liquid phase environment
PAN Yu1, ZHUANG Yan2, JIANG Chunxu3, LIU Xuetao1, TAO Siyu1, TONG Hua1, WANG Zuocheng1
1.College of Physics, Baicheng Normal University, Baicheng 137000, Jilin Province, China
2.Computer Science College, Baicheng Normal University, Baicheng 137000, Jilin Province, China
3.Communication College, Baicheng Normal University, Baicheng 137000, Jilin Province, China
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摘要： 在MP2/ SMD/6-311++g(3df, 2pd)//WB97X-D/SMD/6-311++G(d, p)理论水平上，研究了水液相环境下羟自由基诱导的苯丙氨酸分子的损伤机理。研究发现,羟自由基（水分子簇）抽取α-氢、β-氢、苯环-氢以及羟自由基与苯环加成均可致苯丙氨酸分子损伤。势能面计算表明,羟自由基（水分子簇）抽取α-氢和β-氢的最低能垒分别为68.4和89.3 kJ·mol-1，羟自由基抽取苯环-氢的最低能垒为111.6 kJ·mol-1，羟自由基加成到苯环不同位点碳的能垒大约在106.5~110.2 kJ·mol-1，羟自由基（水分子簇）抽α-氢和β-氢是显著的放热反应。结果表明，羟自由基（水分子簇）抽取α-氢是苯丙氨酸分子损伤的主要途径。
关键词： 苯丙氨酸;  损伤;  羟自由基;  能垒    
Abstract: The concerned reaction was researched at the MP2/ SMD/6-311++g(3df, 2pd)//WB97X-D/SMD/6-311++G(d, p) level of theory. Our study shows that α-H, β-H and benzene ring-H abstraction of hydroxyl radicals(water clusters) can induce the phenylalanine damage, as well as the addition of hydroxyl radicals to benzene ring. The calculation of potential energy surface shows that the lowest energy barrier for α-H and β-H abstraction of hydroxyl radicals(water clusters) is 68.4 and 89.3 kJ·mol-1 respectively, The lowest energy barrier for benzene ring-H abstraction of hydroxyl radicals(water clusters) is 111.6 kJ·mol-1, and the energy barrier for the addition of hydroxyl radicals to different sites of benzene ring is about 106.5 to 110.2 kJ·mol-1. The α-H and β-H abstraction of hydroxyl radicals(water clusters) is a significant exothermic reaction. These results showed that α-H abstraction of hydroxyl radicals(water clusters) is the main pathway of phenylalanine damage.
Key words: phenylalanine    damage    hydroxyl radicals    energy barrier
收稿日期: 2019-03-06 出版日期: 2019-11-25
CLC:  O641.12  
基金资助: 吉林省科技发展计划项目（20130101308JC）；白城师范学院大学生创新项目（2018147）.
通讯作者: 164912372@qq.com     E-mail: 164912372@qq.com
作者简介: 潘宇(1982―)，ORCID：http: //orcid.org/0000-0002-6390-7772. 男，硕士，讲师，主要从事计算化学研究，E-mail:115591769@qq.com.
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引用本文:

潘宇, 庄严, 姜春旭, 刘薛涛, 陶思宇, 佟华, 王佐成. 水液相环境下羟自由基诱导的苯丙氨酸分子损伤机理[J]. 浙江大学学报（理学版）, 2019, 46(6): 705-715.

PAN Yu, ZHUANG Yan, JIANG Chunxu, LIU Xuetao, TAO Siyu, TONG Hua, WANG Zuocheng. Mechanism of phenylalanine damage induced by hydroxyl radicals in water-liquid phase environment. Journal of ZheJIang University(Science Edition), 2019, 46(6): 705-715.

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https://www.zjujournals.com/sci/CN/10.3785/j.issn.1008-9497.2019.06.013    或    https://www.zjujournals.com/sci/CN/Y2019/V46/I6/705

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