Electron Attachment to Solvated dGpdG: Effects of Stacking on Base-Centered and Phosphate-Centered Valence-Bound Radical Anions
文献类型：期刊论文
| 作者 | Gu, Jiande1 ; Liang, Guoming2; Xie, Yaoming3; Schaefer, Henry F., III3
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| 刊名 | CHEMISTRY-A EUROPEAN JOURNAL
 |
| 出版日期 | 2012-04 |
| 卷号 | 18期号:17页码:5232-5238 |
| 关键词 | base-centered radical anions density functional calculations DNA electron affinity electron attachment |
| ISSN号 | 0947-6539 |
| DOI | 10.1002/chem.201103850 |
| 文献子类 | Article |
| 英文摘要 | 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 (dGpH-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.->dGpH-dG. The basebase 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. |
| WOS关键词 | NUCLEIC-ACID BASES ; AQUEOUS-SOLUTION ; DENSITY FUNCTIONALS ; PYRIMIDINE NUCLEOTIDES ; STRAND BREAKS ; GAS-PHASE ; DNA ; GUANINE ; AFFINITIES ; THYMINE |
| 资助项目 | U.S. National Science Foundation[CHE-1054286] ; National Science & Technology Major Project 'Key New Drug Creation and Manufacturing Program', China[2009ZX09301-001] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000302868100015 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278127]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Gu, Jiande |
| 作者单位 | 1.Chinese Acad Sci, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med,Shanghai Inst Biol Sci, Shanghai 201203, Peoples R China; 2.Chongqing Normal Univ, Coll Chem, Chongqing 400047, Peoples R China; 3.Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA |
| 推荐引用方式 GB/T 7714 | Gu, Jiande,Liang, Guoming,Xie, Yaoming,et al. Electron Attachment to Solvated dGpdG: Effects of Stacking on Base-Centered and Phosphate-Centered Valence-Bound Radical Anions[J]. CHEMISTRY-A EUROPEAN JOURNAL,2012,18(17):5232-5238. |
| APA | Gu, Jiande,Liang, Guoming,Xie, Yaoming,&Schaefer, Henry F., III.(2012).Electron Attachment to Solvated dGpdG: Effects of Stacking on Base-Centered and Phosphate-Centered Valence-Bound Radical Anions.CHEMISTRY-A EUROPEAN JOURNAL,18(17),5232-5238. |
| MLA | Gu, Jiande,et al."Electron Attachment to Solvated dGpdG: Effects of Stacking on Base-Centered and Phosphate-Centered Valence-Bound Radical Anions".CHEMISTRY-A EUROPEAN JOURNAL 18.17(2012):5232-5238. |
入库方式： OAI收割
来源：上海药物研究所
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