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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Insights on the Inefficiency of RNA Oxidative Damage under Aerobic Conditions
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Theoretical Insights on the Inefficiency of RNA Oxidative Damage under Aerobic Conditions

机译：有氧病症下RNA氧化损伤效率低下的理论见解

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Oxidative damage to RNA has been linked to change or loss of RNA function and development of many human age-related diseases. However, knowledge on the nature of RNA oxidative damage is relatively limited. In this study, oxidative damage to RNA is investigated under anaerobic and aerobic conditions by exploring the properties and reactions of 5-hydroxyl-2'-uridin-6-yl and its peroxyl diastereoisomers in the RNA strand, respectively. Selective addition of OH to the nucleic base from the 5'-end is studied at the molecular level for the first time, explaining the large number of the 5S-isomer available for further reactions. Our results provide clear evidence that the efficiency of C2'-H2' bond activation in the peroxyl isomers is lower than in the carbon radical species. An exception is observed for the isomer cis-(5S,6R)-A1, whose internucleotidyl H2'-abstraction barrier is far smaller than that in the corresponding C6-yl radical. However, analysis of the equilibrium species distribution reveals that the amount of cis-(5S,6R)Al is very small among the peroxyl diastereoisomers, and hence the resulting products from direct strand scission should be a less important component in RNA oxidative damage. The species with maximum distribution is the cis-(5S,6R)-B1 isomer, which is derived from cis-(5S,6R)-A1 and has a moderate intranucleotidyl H2'-abstraction barrier. More importantly, the reaction is mildly exothermic. These results show that the main fraction of the intranucleotidyl H2'-abstraction intermediates can be formed from the cis-(5S,6R)-B1 isomer. The absolute reduction potentials, the hydrogen atom binding energies, and the key structural parameters of the C6-peroxyl species are used to understand the diverse reactivity of the cis-(5S,6R) diastereoisomers toward the C2'-H2' bonds activation. The present study shows that in addition to the selectivity of the OH radical addition, there- is a strong correlation between the conformation of the modified uracil base a
机译：RNA对RNA的氧化损伤已与RNA功能的变化和失去许多与人类年龄相关疾病的发展有关。然而，关于RNA氧化损伤性质的知识相对有限。在该研究中，通过探索5-羟基-2'-尿苷-6-基与RNA链中的5-羟基-2'-尿素-6-基和其过氧基的非映异构体的性质和反应，在厌氧和有氧条件下研究对RNA的氧化损伤。首次在分子水平中研究了来自5'-末端的核基碱的选择性添加，解释了大量的5S-异构体用于进一步反应。我们的结果提供了明确的证据表明C2'-H2'键活化在过氧基异构体中的粘合性低于碳自由基物质。对于异构体CIS-（5S，6R）-A1，其核酰基H2'抽象屏障远远观察到异常比相应的C6-YL自由基中的异构酰基。然而，平衡物种分布的分析表明，在过氧化物非对映异构体中，CIS-（5S，6R）Al的量非常小，因此从直接链易分裂的所得产物应该是RNA氧化损伤中不太重要的组分。具有最大分布的物种是CIS-（5S，6R）-B1异构体，其衍生自CIS-（5S，6R）-A1，并且具有中度核核苷酸H2'抽象屏障。更重要的是，反应温和地放热。这些结果表明，核核糖基H2'抽象中间体的主要部分可以由CIS-（5S，6R）-B1异构体形成。 C6-氧基物质的绝对降低电位，氢原子结合能和关键结构参数用于了解CIS-（5S，6R）非对映异构体朝向C2'-H2'键活化的各种反应性。本研究表明，除了OH激进添加的选择性之外，还存在改性尿嘧啶基底A的构象之间的强烈相关性

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