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首页> 外文期刊>Chemistry: A European journal >Electron attachment to solvated dGpdG: Effects of stacking on base-centered and phosphate-centered valence-bound radical anions
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Electron attachment to solvated dGpdG: Effects of stacking on base-centered and phosphate-centered valence-bound radical anions

机译：电子附着到溶剂化的dGpdG：堆积对碱中心和磷酸盐中心价键自由基的影响

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摘要

To explore the nature of electron attachment to guanine-centered DNA single strands in the presence of a polarizable medium, a theoretical investigation of the DNA oligomer dinucleoside phosphate deoxyguanylyl-3',5'-deoxyguanosine (dGpdG) was performed by using density functional theory. Four different electron-distribution patterns for the radical anions of dGpdG in aqueous solution have been located as local minima on the potential energy surface. The excess electron is found to reside on the proton of the phosphate group (dGp ~(H-)dG), or on the phosphate group (dGp ~(.-)dG), or on the nucleobase at the 5' position (dG ~(.-)pdG), or on the nucleobase at the 3' position (dGpdG ~(.-)), respectively. These four radical anions are all expected to be electronically viable species under the influence of the polarizable medium. The predicted energetics of the radical anions follows the order dGp ~(.-)dG>dG ~(.-)pdG>dGpdG ~(.-)>dGp ~(H-)dG. The base-base stacking pattern in DNA single strands seems unaffected by electron attachment. On the contrary, intrastrand H-bonding is greatly influenced by electron attachment, especially in the formation of base-centered radical anions. The intrastrand H-bonding patterns revealed in this study also suggest that intrastrand proton transfer might be possible between successive guanines due to electron attachment to DNA single strands.
机译：为了探索在极化介质存在下电子与鸟嘌呤为中心的DNA单链结合的性质，使用密度泛函理论对DNA低聚物二核苷磷酸脱氧鸟苷-3'，5'-脱氧鸟苷（dGpdG）进行了理论研究。水溶液中dGpdG的自由基阴离子的四种不同的电子分布模式已定位为势能面上的局部最小值。发现过量的电子驻留在磷酸根基团的质子上（dGp〜（H-）dG），或磷酸根基团（dGp〜（.-）dG）上，或在5'位置的核碱基上（dG 〜（.-）pdG）或在3'位置的核碱基上（dGpdG〜（.-））。在可极化介质的影响下，这四个自由基阴离子都有望成为电子上可行的物种。自由基阴离子的预测高能遵循dGp〜（.-）dG> dG〜（.-）pdG> dGpdG〜（.-）> dGp〜（H-）dG的顺序。 DNA单链中的碱基-碱基堆积模式似乎不受电子附着的影响。相反，链内氢键受电子附着的影响很大，特别是在以碱为中心的自由基阴离子的形成中。在这项研究中揭示的链内H键模式还表明，由于电子附着到DNA单链，连续鸟嘌呤之间可能发生链内质子转移。

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