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首页> 外文期刊>Biochemistry >Mutagenic Mechanism of the A-T to G-C Transition Induced by 5-Bromouracil:An ab Initio Study
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Mutagenic Mechanism of the A-T to G-C Transition Induced by 5-Bromouracil:An ab Initio Study

机译：5-溴尿嘧啶诱导的A-T向G-C转变的致突变机理：从头算研究

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摘要

The tautomerisms of uracil,5-bromouracil (BrU),G-U,G-BrU,A-U,and A-BrU have been studied theoretically in an effort to investigate the mutagenicity of BrU.The ab initio calculations have been performed using HF and B3LYP methods with various basis sets.The relative stability of all tautomers was established.The intermolecular interactions between U,BrU,U~*,BrU~* (asterisks denote enol forms),and water have been studied.It shows that the possibility of tautomerism from BrU to BrU~* is much more likely than that from U to U~*.Further research indicates that BrU* tends to pair with guanine more easily than U~*.The proton transfer process has been investigated by potential energy surface (PES) scan and transition state analysis.The results show that the proton transfer between G-U~* and G~*-U is monodirectional barrier-free proton transfer (BFPT),which terminates the base mismatch induced by U~*.On the other hand,the proton transfer between G-BrU~* and G~*-BrU is bidirectional BFPT,which makes the base mismatch induced by BrU~* sustained.On the basis of all of these calculated results,a new mutagenic mechanism for the A-T to G-C transition induced by 5-bromouracil is described in detail for the first time.It might give a new insight into the origin of the mutagenicity of the 5-Br derivative.
机译：从理论上研究了尿嘧啶，5-溴尿嘧啶（BrU），GU，G-BrU，AU和A-BrU的互变异构现象，以研究BrU的致突变性。使用HF和B3LYP方法进行了从头算建立了所有互变异构体的相对稳定性。研究了U，BrU，U〜*，BrU〜*（星号表示烯醇形式）与水之间的分子间相互作用。 BrU〜BrU〜*的可能性要比U〜*大得多。进一步的研究表明，BrU *比U〜*更容易与鸟嘌呤配对。质子传递过程已经通过势能面（PES）进行了研究。结果表明，GU〜*和G〜* -U之间的质子传递是单向无障碍质子传递（BFPT），终止了U〜*引起的碱基不匹配。 G-BrU〜*和G〜* -BrU之间的质子传递是双向BFPT，其中m在所有这些计算结果的基础上，首次详细描述了由5-溴尿嘧啶诱导的AT向GC转变的新诱变机理。洞悉5-Br衍生物的致突变性。

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