A theoretical study of pyrimidine photohydrates and a proposed mechanism for the mutagenic effect of ultraviolet light

被引：14

作者：

Danilov, VI

Stewart, JJP

Les, A

Alderfer, JL ^{[1
]}

机构：

[1] Inst Mol Biol & Genet, UA-252143 Kiev, Ukraine

[2] Stewart Computat Chem, Colorado Springs, CO 80921 USA

[3] Univ Warsaw, Dept Chem, PL-02093 Warsaw, Poland

[4] Roswell Pk Canc Inst, Mol & Cellular Biophys Dept, Buffalo, NY 14263 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 328卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(00)00909-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：75 / 82

页数：8

共 34 条

[1] A study of the hydration of deoxydinucleoside monophosphates containing thymine, uracil and its 5-halogen derivatives: Monte Carlo simulation [J].