A theoretical study of pyrimidine photohydrates and a proposed mechanism for the mutagenic effect of ultraviolet light
A theoretical study of pyrimidine photohydrates and a proposed mechanism for the mutagenic effect of ultraviolet light
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DOI：
10.1016/s0009-2614(00)00909-x
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发表时间：
2000-09-22
影响因子：
2.8
通讯作者：
Alderfer, JL
中科院分区：
文献类型：
--
作者：
Danilov, VI;Stewart, JJP;Alderfer, JL
对嘧啶碱基及其光水合物的正常和稀有互变异构形式进行了半经验AM1、PM3和全电子MP2及DFT非经验计算。据预测，反式构象的亚氨基形式的胞嘧啶光水合物比其氨基形式在气相中更稳定。Monte Carlo模拟表明，胞嘧啶氨基形式是稳定的水比亚氨基互变异构体，而亚氨基形式的胞嘧啶光水合物是更稳定的比相应的氨基形式。结果表明，互变异构现象是紫外光诱变效应的一种可能机制。(C)2000 Elsevier Science B.V. FLU版权所有。
Semiempirical AMI, PM3 and all electron MP2 and DFT nonempirical calculations for the normal and rare tautomeric forms of pyrimidine bases and their photohydrates were performed. It is predicted that the trans conformation of the imino form of cytosine photohydrate is more stable than its amino form in the gas phase. The Monte Carlo simulations showed that cytosine amino form is stabilized by a water more than the imino tautomer, while cytosine photohydrate in imino form is more stable than the corresponding amino form. The present results suggest that tautomerism is a possible mechanism of UV-light mutagenic effect. (C) 2000 Elsevier Science B.V. FLU rights reserved.