Structural characterization of a highly active superoxide-dismutase mimic

被引：27

作者：

Balasubramanian, Vimalkumar ^{[2
]}

Ezhevskaya, Maria ^{[1
]}

Moons, Hans ^{[1
]}

Neuburger, Markus ^{[2
]}

Cristescu, Carol ^{[3
]}

Van Doorslaer, Sabine ^{[1
]}

Palivan, Cornelia ^{[2
]}

机构：

[1] Univ Antwerp, SIBAC Lab, Antwerp, Belgium

[2] Univ Basel, Dept Chem, Basel, Switzerland

[3] Natl Inst Chem & Pharmaceut Res, Bucharest 112, Romania

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 31期

基金：

瑞士国家科学基金会;

关键词：

MOLECULAR-ORBITAL METHODS; TRANSITION-METAL-COMPLEXES; GAUSSIAN-BASIS SETS; COPPER(II) COMPLEXES; SCHIFF-BASE; IN-VITRO; ATOMS K; ELECTRON; ENDOR; EPR;

D O I：

10.1039/b905593b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A lot of effort has been put into the synthesis of copper complexes with superoxide-dismutase (SOD) activity because of their potential pharmaceutical applications. In this work, we study a model for these so-called SOD mimics (SODm), namely a copper complex of 6-(2-hydroxy-benzaldehyde) hydrazono-as-triazine-3,5-dione, which shows an extremely high SOD-like activity in solution. X-Ray diffraction reveals that the complex adopts a di-copper structure in the solid state. However, in solution, the chloride bridges are broken, forming a mono-copper center as follows from UV/Vis absorption and electron paramagnetic resonance (EPR) experiments. Using pulsed EPR techniques in combination with DFT (density functional theory) computations, the electronic structure of the complex in solution is analyzed in detail and related to its high SOD activity. The structure-activity analysis serves to orient further synthetic efforts to obtain the optimum geometry around the metal essential for SOD-like activity.

引用

页码：6778 / 6787

页数：10

共 74 条

[1] SYNTHESIS, STRUCTURE, AND SPECTROSCOPIC PROPERTIES OF COPPER(II) COMPOUNDS CONTAINING NITROGEN SULFUR DONOR LIGANDS - THE CRYSTAL AND MOLECULAR-STRUCTURE OF AQUA[1,7-BIS(N-METHYLBENZIMIDAZOL-2'-YL)-2,6-DITHIAHEPTANE]COPPER(II) PERCHLORATE [J].