Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Università della Calabria, Arcavacata di Rende (CS), Italy.
Interdiscip Sci. 2010 Mar;2(1):57-69. doi: 10.1007/s12539-010-0086-x. Epub 2010 Jan 28.
As is widely accepted, the crucial event of the progress of Alzheimer's disease is the formation of extracellular neurotoxic amyloid plaques, consisting mainly of 40 or 42 amino acid residues, in the brain. Zinc and copper metal ions are involved in this process, since they enhance the amyloid beta aggregation and are incorporated into plaques. In this paper we have analyzed theoretically the energetics implied in the formation of some complexes of both cations, adopting a number of models that take into account various coordination environments. The aim was to determine which among the coordination patterns examined is the favoured one in order to give better insight in the controversy concerning the metal binding site of amyloid beta peptide.
众所周知，阿尔茨海默病进展的关键事件是脑内形成由 40 或 42 个氨基酸残基组成的细胞外神经毒性淀粉样斑块。锌和铜金属离子参与了这一过程，因为它们增强了β淀粉样蛋白的聚集并被整合到斑块中。在本文中，我们采用了多种考虑不同配位环境的模型，从理论上分析了两种阳离子形成一些配合物所涉及的能量。目的是确定所研究的配位模式中哪一种是有利的，以便更好地了解关于β淀粉样肽金属结合位点的争议。
