Electron Interaction with Phosphate Cytidine Oligomer dCpdC: Base-Centered Radical Anions and Their Electronic Spectra
文献类型：期刊论文
| 作者 | Gu, Jiande2 ; Wang, Jing1; Leszczynski, Jerzy1
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2014-01-30 |
| 卷号 | 118期号:4页码:915-920 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp409247d |
| 文献子类 | Article |
| 英文摘要 | Computational chemistry approach was applied to explore the nature of electron attachment to cytosine-rich DNA single strands. An oligomer dinucleoside phosphate deoxycytidylyl-3',5'-deoxycytidine (dCpdC) was selected as a model system for investigations by density functional theory. Electron distribution patterns for the radical anions of dCpdC in aqueous solution were explored. The excess electron may reside on the nucleobase at the 5' position (dC(center dot-)pdC) or at the 3' position (dCpdC(center dot-)). From comparison with electron attachment to the cytosine related DNA fragments, the electron affinity for the formation of the cytosine-centered radical anion in DNA is estimated to be around 2.2 eV. Electron attachment to cytosine sites in DNA single strands might cause perturbations of local structural characteristics. Visible absorption spectroscopy may be applied to validate computational results and determine experimentally the existence of the base-centered radical anion. The time-dependent DFT study shows the absorption around 550-600 rim for the cytosine-centered radical anions of DNA oligomers. This indicates that if such species are detected experimentally they would be characterized by a distinctive color. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; LOW-ENERGY ELECTRONS ; DNA SINGLE STRANDS ; NUCLEIC-ACID BASES ; PYRIMIDINE NUCLEOTIDES ; AQUEOUS-SOLUTION ; LARGE MOLECULES ; EXCITED-STATES ; COVALENT ANION ; AB-INITIO |
| 资助项目 | NSF CREST Grant[HRD-0833178] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000330610400007 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277217]  |
| 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.Jackson State Univ, Dept Chem, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA 2.Chinese Acad Sci, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Gu, Jiande,Wang, Jing,Leszczynski, Jerzy. Electron Interaction with Phosphate Cytidine Oligomer dCpdC: Base-Centered Radical Anions and Their Electronic Spectra[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(4):915-920. |
| APA | Gu, Jiande,Wang, Jing,&Leszczynski, Jerzy.(2014).Electron Interaction with Phosphate Cytidine Oligomer dCpdC: Base-Centered Radical Anions and Their Electronic Spectra.JOURNAL OF PHYSICAL CHEMISTRY B,118(4),915-920. |
| MLA | Gu, Jiande,et al."Electron Interaction with Phosphate Cytidine Oligomer dCpdC: Base-Centered Radical Anions and Their Electronic Spectra".JOURNAL OF PHYSICAL CHEMISTRY B 118.4(2014):915-920. |
入库方式： OAI收割
来源：上海药物研究所
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