The multiplicity, strength, and nature of the interaction of nucleobases with alkaline and alkaline earth metal cations: A density functional theory investigation
文献类型：期刊论文
| 作者 | Zhu, WL ; Luo, XM; Puah, CM; Tan, XJ; Shen, JH; Gu, JD; Chen, KX; Jiang, HL
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2004-05-06 |
| 卷号 | 108期号:18页码:4008-4018 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp036911n |
| 文献子类 | Article |
| 英文摘要 | Density functional theory (DFT) calculations were performed at the B3LYP/6-311++G(d,p) level to systematically explore the geometrical multiplicity and binding strength for the complexes formed by alkaline and alkaline earth metal cations, viz. Li+, Na+, K+, Be2+, Mg2+, and Ca2+ (Mn+, hereinafter), with nucleobases, namely, adenine, cytosine, guanine, thymine, and uracil. Morokuma decomposition and orbital analysis were used to analyze the binding components. A total of 150 initial structures were designed and optimized, of which 93 optimized structures were found, which could be divided into two different types: cation-pi complex and cation-heteroatom complex. In the former, a Mn+ is located above the nucleobase ring, while in the latter a Mn+ directly interacts in flank with the heteroatom(s) of a nucleobase. The strongest binding of -319.2 kcal/mol was found in the Be2+-guanine complex. Furthermore, the planar ring structures of the nucleobases in some cation-pi complexes were deformed, destroying more or less the aromaticity of the corresponding nucleobases. In the cation-heteroatom complex, bidentate binding is generally stronger than unidentate binding, and of which the bidentate binding with five-membered ring structure has the strongest interaction. Moreover, the calculated Mulliken charges showed that the transferred charge is linearly proportional to the binding strength. Molecular orbital coefficient analysis indicated a significant orbital interaction in cation-pi complex, but Dot in cation-heteroatom interaction. In addition, Morokuma decomposition revealed that electrostatic interaction is more important for cation-heteroatom binding. The majority of the calculated DeltaH values are in good agreement with the experimental results. In those cases with significant differences, the experimental results are proximate to an average of the DeltaH values of two isomers formed by the same nucleobase and cation. |
| WOS关键词 | COLLISION-INDUCED DISSOCIATION ; AB-INITIO CALCULATIONS ; GROUP IIA MG2+ ; QUANTUM-CHEMISTRY ; GAS-PHASE ; PI INTERACTIONS ; WATSON-CRICK ; BASE-PAIR ; BINDING-ENERGIES ; HYDROGEN-BONDS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000221137600018 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274079]  |
| 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 | Jiang, HL |
| 作者单位 | 1.Singapore Polytech, Technol Ctr Life Sci, Singapore 1339651, Singapore 2.Singapore Polytech, Sch Chem & Life Sci, Singapore 1339651, Singapore 3.Chinese Acad Sci, Ctr Drug Discovery & Design, State Key Lab Drug Res, Shanghai Inst Mat Med,Shanghai Inst Biol Sci, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, WL,Luo, XM,Puah, CM,et al. The multiplicity, strength, and nature of the interaction of nucleobases with alkaline and alkaline earth metal cations: A density functional theory investigation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2004,108(18):4008-4018. |
| APA | Zhu, WL.,Luo, XM.,Puah, CM.,Tan, XJ.,Shen, JH.,...&Jiang, HL.(2004).The multiplicity, strength, and nature of the interaction of nucleobases with alkaline and alkaline earth metal cations: A density functional theory investigation.JOURNAL OF PHYSICAL CHEMISTRY A,108(18),4008-4018. |
| MLA | Zhu, WL,et al."The multiplicity, strength, and nature of the interaction of nucleobases with alkaline and alkaline earth metal cations: A density functional theory investigation".JOURNAL OF PHYSICAL CHEMISTRY A 108.18(2004):4008-4018. |
入库方式： OAI收割
来源：上海药物研究所
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