| 胞嘧啶碱基与羟基自由基反应的密度泛函理论 |
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| 引用本文： | 裴玲,张红红.胞嘧啶碱基与羟基自由基反应的密度泛函理论[J].德州学院学报,2012,28(2):43-46,68. |
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| 作者姓名： | 裴玲 张红红 |
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| 作者单位： | 1. 滨州学院化学与化工系,山东滨州256603／滨州学院化工技术研究中心,山东滨州256603
2. 滨州学院化学与化工系,山东滨州,256603 |
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| 摘 要： | 羟基自由基(·OH)进攻嘧啶碱基是破坏核酸造成DNA断链损伤的重要原因之一.采用密度泛函(DFT)理论中B3LYP方法在6-31+G(d,p)基组水平上对胞嘧啶(cysotine,简写为C)受羟基自由基进攻形成的各种可能产物自由基进行几何全优化.根据总能量、键长和自旋密度的计算结果,从理论上确认了C-1、C-3、C-4和C-5位加成机制.得产物自由基C1OH·、C3OH·、C4OH·、C5OH.,且C1OH·、C5OH·易与邻位H脱水得一个更稳定的产物自由基,而C3OH·、C4OH·不易脱水与相邻位H脱水得一个更稳定的产物自由基,这些稳定自由基的形成造成DNA断链损.
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| 关 键 词： | 胞嘧啶碱基 羟基自由基 DFT从头算 |
Density-functional Theory on the Reactions of Cysotine with Hydroxyl Radical |
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| PEI Linga,b,ZHANG Hong-hong.Density-functional Theory on the Reactions of Cysotine with Hydroxyl Radical[J].Journal of Dezhou University,2012,28(2):43-46,68. |
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| Authors: | PEI Linga b ZHANG Hong-hong |
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| Institution: | a(Binzhou University a.Department of Chemistry and Chemical Engineering; b.Research Center of Chemical Engineering,Binzhou Shandong 256603,China) |
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| Abstract: | It is one of important reasons for the reaction of ·OH with cysotine to destroy nucleic acid and damaged DNA.Abinitio DFT/B3LYP calculations at 6-31+G(d,p) basis set level were carried out for the possible product radicals of attacked cysotine by ·OH.According to the calculated results of total energy,atomic spin density and bond length,the stable product radical formed by ·OH addition at C-1、C-3、C-4 and C-5 were theoretically certified.C3OH· and C4OH· were not easy to dehydrate.The formation of stable radicals lead to damage DNA. |
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| Keywords: | Cysotine Hydroxyl radical Abinitio DFT calculation |
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