A computational study on DNA bases interactions with dinuclear tetraacetato-diaqua-dirhodium(II,II) complex
文献类型：期刊论文
| 作者 | Burda, Jaroslav V.1; Gu, Jiande2,3
|
| 刊名 | JOURNAL OF INORGANIC BIOCHEMISTRY
 |
| 出版日期 | 2008-01 |
| 卷号 | 102期号:1页码:53-62 |
| 关键词 | quantum chemical calculations dirhodium complexes reaction thermodynamics DNA interactions |
| ISSN号 | 0162-0134 |
| DOI | 10.1016/j.jinorgbio.2007.06.041 |
| 文献子类 | Article |
| 英文摘要 | In our study, we have determined the thermodynamic behavior for the replacement reaction of one and two acetyl-ligands from the diaqua-tetrakis(mu-acetylato)dirhodium(II,II) complex by purine DNA bases. The complexes were optimized at the density functional theory (DFT) level with the B3LYP functional. Stuttgart-Dresden pseudopotentials were used for the description of the Rh atoms. Most of the replacement reactions are mildly exothermic, Delta G is up to 12 kcal/mot for the first acetyl-ligand and up to 8 kcal/mol for the second ligand replacement. For all explored complexes, stabilization and bonding energies were computed together with selected electronic properties. Adenine base coordinates to the dirhodium complex slightly more firmly than guanine. In head-to-tail conformation the two guanines are better stabilized (by about 8 kcal/mol) than in head-to-head arrangement due to minimization of sterical repulsion of both bases. We have shown that the bonding energy of axial water ligands is very small (up to 13 kcal/mol), resembling more H-bonds than dative coordination. Despite the larger stabilization energies of adenine-containing complexes, the thermodynamic parameters of the studied replacement reactions are more favorable in case of guanine complexes. Higher exothermicity is connected with easier deprotonization of guanine NI-site in comparison with N6-site of adenine in accord with experimental data. (c) 2007 Elsevier Inc. All rights reserved. |
| WOS关键词 | QUANTUM-CHEMICAL CALCULATIONS ; X-RAY STRUCTURES ; PURINE-BASES ; ANTICANCER COMPLEXES ; DYNAMICS SIMULATIONS ; CISPLATIN BINDING ; ARENE COMPLEXES ; ANTITUMOR AGENT ; IN-VITRO ; DERIVATIVES |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000252523200005 |
| 出版者 | ELSEVIER SCIENCE INC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273063]  |
| 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 | Burda, Jaroslav V. |
| 作者单位 | 1.Charles Univ Prague, Fac Math & Phys, Dept Chem Phys & Opt, CR-12116 Prague 2, Czech Republic; 2.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, Ctr Drug Discovery & Design, Shanghai 200031, Peoples R China; 3.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Burda, Jaroslav V.,Gu, Jiande. A computational study on DNA bases interactions with dinuclear tetraacetato-diaqua-dirhodium(II,II) complex[J]. JOURNAL OF INORGANIC BIOCHEMISTRY,2008,102(1):53-62. |
| APA | Burda, Jaroslav V.,&Gu, Jiande.(2008).A computational study on DNA bases interactions with dinuclear tetraacetato-diaqua-dirhodium(II,II) complex.JOURNAL OF INORGANIC BIOCHEMISTRY,102(1),53-62. |
| MLA | Burda, Jaroslav V.,et al."A computational study on DNA bases interactions with dinuclear tetraacetato-diaqua-dirhodium(II,II) complex".JOURNAL OF INORGANIC BIOCHEMISTRY 102.1(2008):53-62. |
入库方式： OAI收割
来源：上海药物研究所
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