A computational study on DNA bases interactions with dinuclear tetraacetato-diaqua-dirhodium(II,II) complex

doi:10.1016/j.jinorgbio.2007.06.041

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	A computational study on DNA bases interactions with dinuclear tetraacetato-diaqua-dirhodium(II,II) complex
	Burda, Jaroslav V.1; Gu, Jiande2,3
刊名	JOURNAL OF INORGANIC BIOCHEMISTRY
	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
出版者	ELSEVIER SCIENCE INC
WOS记录号	WOS:000252523200005
内容类型	期刊论文
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.