[1]曾毕芸,郭林峰,尹梦云,等.8-羟基脱氧鸟苷糖苷键断裂机理的理论研究[J].西华师范大学学报(自然科学版),2013,34(03):214-217.[doi:10.16246/j.issn.1673-5072.2013.03.001]
 ZENG Bi-yun,GUO Lin-feng,YING Meng-yun,et al.Computational Insight into the Cleavage Mechanism of N-glycosidicBond in 8-Hydroxy-2’-deoxyguanine[J].Journal of China West Normal University(Natural Sciences),2013,34(03):214-217.[doi:10.16246/j.issn.1673-5072.2013.03.001]
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8-羟基脱氧鸟苷糖苷键断裂机理的理论研究()
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《西华师范大学学报(自然科学版)》[ISSN:1673-5072/CN:51-1699/N]

卷:
34
期数:
2013年03期
页码:
214-217
栏目:
出版日期:
2013-09-20

文章信息/Info

Title:
Computational Insight into the Cleavage Mechanism of N-glycosidicBond in 8-Hydroxy-2’-deoxyguanine
作者:
曾毕芸;郭林峰;尹梦云;陈泽琴;
西华师范大学化学化工学院;
Author(s):
ZENG Bi-yunGUO Lin-fengYING Meng-yunCHEN Ze-qin
( College of Chemistry and chemical engineer,China West Normal University,Nanchong 637009,China)
关键词:
8-羟基脱氧鸟苷糖苷键密度泛函理论B3LYP
Keywords:
8-hydroxy-2’-deoxyguanineglycosidic bonddensity functional theoryB3LYP
分类号:
O629
DOI:
10.16246/j.issn.1673-5072.2013.03.001
文献标志码:
A
摘要:
利用密度泛函理论对8-羟基脱氧鸟苷糖苷键断裂的热力学和动力学性质进行了研究.势能面扫描和势能面上稳定结构的完全优化均采用B3LYP/6-31+G(d)方法,溶剂效应的计算采用IEF-PCM模型.计算结果表明,溶剂水的存在有助于降低反应的活化能,但反应仍需要较高的活化自由能(122.13 kJ·mol-1),因而单分子分解不能有效地促进糖苷键的断裂,从而强调了亲核试剂和糖苷酶在糖苷键断裂中的重要作用.
Abstract:
The thermodynamic and kinetic properties of the cleavage of N-glycosidic bond in 8-hydroxy-2’- deoxyguanine( 8-OHdG) were investigated by density functional theory. Potential energy surface ( PES) scan and fullunconstraint optimization of all the stationary points on the PES were performed at the B3LYP /6 - 31 + G( d) theoryof level. The IEF-PCM model was adopted to evaluate the solvent effect of water solution on the process. The calculateddata show that the presence of water solution contributes to decreasing the activation energy of the reaction.However, the cleavage of the N-glycosidic bond via unimolecular decomposition is not feasible due to its high activationenergy ( 122. 13 kJ /mol) in the water solution,which emphasizes the significant roles of nucleophile and glycosylaseon the cleavage of N-glycosidic bond.

参考文献/References:


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相似文献/References:

[1]陈泽琴.胸腺嘧啶二醇脱氧核苷单分子糖苷键断裂的理论研究[J].西华师范大学学报(自然科学版),2011,32(02):193.[doi:10.16246/j.issn.1673-5072.2011.02.014]
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备注/Memo

备注/Memo:

收稿日期: 2013 - 05 - 28
基金项目: 国家自然科学基金项目( 21203153, 21173151) ; 四川省科技厅应用基础项目( 2011JY0136) ; 四川省教育厅重点项目( 12ZA174) ; 西华师范大学博士启动基金资助项目( 11B002) ; 西华师范大学大学生科技创新基金项目.
作者简介: 曾毕芸( 1990 - ) ,女,四川凉山,西华师范大学化学化工学院学生,主要从事量子化学研究.
通讯作者: 陈泽琴( 1976 - ) ,女,四川内江人,西华师范大学化学化工学院副教授,博士,主要从事量子化学研究.
更新日期/Last Update: 2017-12-28