title: Interaction of metal ions with the His13-His14 sequence relevant to Alzheimer's disease.
abstract: The interaction of a series of metal ions (i.e., groups 1 and 2, first-row transition metals, and groups 11-14) with the His13-His14 sequence relevant to Alzheimer's disease has been studied using quantum chemical calculations. Metal ions prefer to occupy three coordination sites at two Nδ of the imidazole rings and one carbonyl oxygen. Simulated IR spectra reveal that vibrational frequency of C-O stretch affords a sensitive probe for understanding the interaction of His13-His14 with metal ions. The relative strength of the interaction of His13-His14 with the representative metal ions follows the order of K(+) < Ca(2+) < Zn(2+) < Cu(2+) < Fe(3+) < Al(3+), which is closely correlated with the available experimental results, providing a vivid physical picture about how metal ions bind to amyloid β-peptide. IR spectra of the [M·(His13-His14)](n+) complexes could be measured by infrared photodissociation spectroscopic technique and thus afford useful information for the understanding of structure-function relationship and the design of suitable drugs.
authors: †State Key Laboratory of Molecular Reaction Dynamics, iChEM, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China.
authors: Xiangtao
authors: X
authors: Kong
authors: †State Key Laboratory of Molecular Reaction Dynamics, iChEM, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China.|‡School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, China.
authors: Zhi
authors: Z
authors: Zhao
authors: †State Key Laboratory of Molecular Reaction Dynamics, iChEM, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China.
authors: Xin
authors: X
authors: Lei
authors: †State Key Laboratory of Molecular Reaction Dynamics, iChEM, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China.|§State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China.
authors: Bingbing
authors: B
authors: Zhang
authors: †State Key Laboratory of Molecular Reaction Dynamics, iChEM, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China.
authors: Dongxu
authors: D
authors: Dai
authors: †State Key Laboratory of Molecular Reaction Dynamics, iChEM, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China.
authors: Ling
authors: L
authors: Jiang
mesh_terms: D000544:Alzheimer Disease / Q000378:metabolism*; D016229:Amyloid beta-Peptides / Q000737:chemistry* / Q000378:metabolism; D006639:Histidine / Q000737:chemistry*; D006801:Humans; D008670:Metals / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D016229:Amyloid beta-Peptides; D008670:Metals; D006639:Histidine