| 5-甲基胞嘧啶水解反应机理的理论研究 |
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| 引用本文： | 张爱华,杨宝华,李琳.5-甲基胞嘧啶水解反应机理的理论研究[J].信阳师范学院学报(自然科学版),2014(3):341-343. |
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| 作者姓名： | 张爱华 杨宝华 李琳 |
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| 作者单位： | 首都医科大学燕京医学院,北京顺义,101300 |
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| 基金项目： | 首都医科大学科研启动基金项目 |
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| 摘 要： | 采用密度泛函理论方法,在B3LYP/6-31G**水平下研究了5-甲基胞嘧啶(m5C)水解反应的微观机理和势能剖面.计算结果表明,5-甲基胞嘧啶的水解反应有两条反应途径:(A)水分子进攻m5C生成中间体IM1,然后氨分子充当桥生成终产物胸腺嘧啶;(B)水分子进攻m5C首先生成四配位的中间体IM2,然后中间体分解成终产物胸腺嘧啶和氨分子.能量计算结果表明,5-甲基胞嘧啶的水解反应决速步的活化能垒较高,在自发状态下,5-甲基胞嘧啶的水解反应难于进行.
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| 关 键 词： | 5-甲基胞嘧啶 水解反应 胸腺嘧啶 |
Theoretical Study on the Hydrolysis Reaction Mechanism of 5-methylcytosine |
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| Zhang Aihua,Yang Baohua,Li Lin.Theoretical Study on the Hydrolysis Reaction Mechanism of 5-methylcytosine[J].Journal of Xinyang Teachers College(Natural Science Edition),2014(3):341-343. |
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| Authors: | Zhang Aihua Yang Baohua Li Lin |
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| Institution: | Zhang Aihua;Yang Baohua;Li Lin;Yanjing Medical College,Capital Medical University; |
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| Abstract: | The hydrolysis reaction mechanism and potential energy surface of 5-methylcytosine( m5C) were investigated using density functional theory( DFT) at the B3LYP /6-31G**level. The results show that the hydrolysis reaction of m5C includes two pathways:( A) With the water attacking at m5C,thymine is formed;( B) This pathway is associated with a tetracoordinated intermediate formed and decomposed. Because the hydrolysis reaction of m5C has a higher barrier,the hydrolysis reaction of m5C does not take place for the opening system,which is agreement with the experimental result. The present calculations have rationalized and verified all the possible reaction channels. |
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| Keywords: | 5-methylcytosine the hydrolysis reaction thymine |
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