Guanine Nucleotides: Base-Centered and Phosphate-Centered Valence-Bound Radical Anions in Aqueous Solution
文献类型：期刊论文
| 作者 | Gu, Jiande1 ; Xie, Yaoming2; Schaefer, Henry F., III2
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2010-01-21 |
| 卷号 | 114期号:2页码:1221-1224 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp911103f |
| 文献子类 | Article |
| 英文摘要 | To explore the nature of electron attachment to the guanine-centered DNA fragments in the presence of a polarizable medium, theoretical investigation of electron attachment to the guanine-related DNA single-strand fragments deoxyguanosine-3'-monophosphate (dGp), deoxyguanosine-5'-monophosphate (pdG), and deoxyguanosine-3',5'-diphosphate (pdGp) were performed using density functional theory with the polarizable continuum model. The electron distributions for the radical anions of pdGp in aqueous Solution are extraordinarily different from those in the gas phase. In solution, the excess electron can covalently bind either to the base (forming pdG(center dot-)p) or to the 3'-phosphate in the radical anion (forming pdGp(center dot-)). The significant electron detachment energies found for these radical anions Suggest that both pdG(center dot-)p and pdGp(center dot-) are electronically stable species in aqueous Solution and are expected to be initiators in electron attachment-induced DNA damage in nature. fit the presence of the polarizable medium, the base-centered radical anion pdG(center dot-)p is more stable than the phosphate-centered structure. By comparison with electron attachment to the monophosphated nucleotide models pdG and dGp, the existence of the phosphate-centered radical pdGp(center dot-) in pdGp is attributed to the cooperative influence of the two phosphate groups and the polarizable medium. |
| WOS关键词 | DNA-STRAND BREAKS ; NUCLEIC-ACID BASES ; ELECTRON-ATTACHMENT ; PYRIMIDINE NUCLEOTIDES ; AFFINITIES ; MOLECULES ; URACIL ; DAMAGE |
| 资助项目 | U.S. National Science Foundation[CHE-0749868] ; Chinese Academy of Sciences[00000000] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000273405000064 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278991]  |
| 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.CAS, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med,Shanghai Inst Biol Sci, Shanghai 201203, Peoples R China; 2.Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA |
| 推荐引用方式 GB/T 7714 | Gu, Jiande,Xie, Yaoming,Schaefer, Henry F., III. Guanine Nucleotides: Base-Centered and Phosphate-Centered Valence-Bound Radical Anions in Aqueous Solution[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2010,114(2):1221-1224. |
| APA | Gu, Jiande,Xie, Yaoming,&Schaefer, Henry F., III.(2010).Guanine Nucleotides: Base-Centered and Phosphate-Centered Valence-Bound Radical Anions in Aqueous Solution.JOURNAL OF PHYSICAL CHEMISTRY B,114(2),1221-1224. |
| MLA | Gu, Jiande,et al."Guanine Nucleotides: Base-Centered and Phosphate-Centered Valence-Bound Radical Anions in Aqueous Solution".JOURNAL OF PHYSICAL CHEMISTRY B 114.2(2010):1221-1224. |
入库方式： OAI收割
来源：上海药物研究所
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