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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio design of chelating ligands relevant to Alzheimer's disease: Influence of metalloaromaticity
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Ab initio design of chelating ligands relevant to Alzheimer's disease: Influence of metalloaromaticity

机译：与阿尔茨海默氏病有关的螯合配体的从头开始设计：金属芳香度的影响

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摘要

Evidence supporting the role of metal ions in Alzheimer's disease (AD) has rendered metal ion chelation as a promising therapeutic treatment. The rational design of efficient chelating ligands requires, however, a good knowledge of the electronic and molecular structure of the complexes formed. In the present work, the coordinative properties of a set of chelating ligands toward Cu(II) have been analyzed by means of DFT(B3LYP) calculations. Special attention has been paid to the aromatic behavior of the metalated rings of the complex and its influence on the chelating ability of the ligand. Ligands considered have identical metal binding sites (through N/O coordination) and only differ on the kind and size of the aromatic moieties. Results indicate that there is a good correlation between the stability constants (log β_2) and the degree of metalloaromaticity determined through the I_(NG) and HOMA indices; that is, the higher the metalloaromaticity, the larger the log β_2 value. MOs and aromaticity descriptors confirm that present complexes exhibit M?bius metalloaromaticity. Detailed analysis of the nature of the Cu(II)-ligand bonding, performed through an energy decomposition analysis, indicates that ligands with less aromatic moieties have the negative charge more localized in the metalated ring, thus increasing their σ-donor character and the metalloaromaticity of the complexes they form.
机译：支持金属离子在阿尔茨海默氏病（AD）中作用的证据使金属离子螯合成为一种有前途的治疗方法。然而，有效螯合配体的合理设计需要对形成的配合物的电子和分子结构有充分的了解。在本工作中，已经通过DFT（B3LYP）计算分析了一组螯合配体对Cu（II）的配位性质。已经特别注意了配合物金属化环的芳族行为及其对配体螯合能力的影响。所考虑的配体具有相同的金属结合位点（通过N / O配位），并且仅在芳香族部分的种类和大小上不同。结果表明，通过I_（NG）和HOMA指数确定的稳定性常数（logβ_2）与金属芳香度之间具有良好的相关性;即，金属芳香性越高，logβ_2值越大。 MOs和芳香性描述符证实当前的配合物表现出M？bius金属芳香性。通过能量分解分析对Cu（II）-配体键合的性质进行的详细分析表明，具有较少芳族基团的配体具有更多位于金属化环中的负电荷，从而提高了其σ-给体特性和金属芳香性它们形成的复合物。

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