Electron Interaction with Phosphate Cytidine Oligomer dCpdC: Base-Centered Radical Anions and Their Electronic Spectra

doi:10.1021/jp409247d

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药物发现与设计中心

	Electron Interaction with Phosphate Cytidine Oligomer dCpdC: Base-Centered Radical Anions and Their Electronic Spectra
	Gu, Jiande2 ; Wang, Jing 1; Leszczynski, Jerzy 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	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.
资助项目	NSF CREST Grant[HRD-0833178]
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
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000330610400007
内容类型	期刊论文
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.