title: Molecular structure of tetraaqua adenosine 5'-triphosphate aluminium(III) complex: a study involving Raman spectroscopy, theoretical DFT and potentiometry.
abstract: The Alzheimer's disease is one of the most common neurodegenerative diseases that affect elderly population, due to the formation of β-amyloid protein aggregate and several symptoms, especially progressive cognitive decline. The result is a decrease in capture of glucose by cells leading to obliteration, meddling in the Krebs cycle, the principal biochemical route to the energy production leading to a decline in the levels of adenosine 5'-triphosphate. Aluminium(III) is connected to Alzheimer's and its ion provides raise fluidity of the plasma membrane, decrease cell viability and aggregation of amyloid plaques. Studies reveal that AlATP complex promotes the formation of reactive fibrils of β-amyloid protein and independent amyloidogenic peptides, suggesting the action of the complex as a chaperone in the role pathogenic process. In this research, one of complexes formed by Al(III) and adenosine 5'-triphosphate in aqueous solution is analyzed by potentiometry, Raman spectroscopy and ab initio calculations. The value of the logK(AlATP) found was 9.21±0.01 and adenosine 5'-triphosphate should act as a bidentate ligand in the complex. Raman spectroscopy and potentiometry indicate that donor atoms are the oxygen of the phosphate β and the oxygen of the phosphate γ, the terminal phosphates. Computational calculations using Density Functional Theory, with hybrid functions B3LYP and 6-311++G(d,p) basis set regarding water solvent effects, have confirmed the results. Frontier molecular orbitals, electrostatic potential contour surface, electrostatic potential mapped and Mulliken charges of the title molecule were also investigated.
authors.affiliation: Department of Chemistry, Pontifícia Universidade Católica do Rio de Janeiro, Rua Marquês de São Vicente, 225, Edifício Cardeal Leme, 6° andar, sala 671L, 22453-900 Rio de Janeiro, RJ, Brazil. alvesquimica@aluno.puc-rio.br
authors.forename: Thaís
authors.initials: T
authors.lastname: Tenório
authors.forename: Andréa M
authors.initials: AM
authors.lastname: Silva
authors.forename: Joanna Maria
authors.initials: JM
authors.lastname: Ramos
authors.forename: Camilla D
authors.initials: CD
authors.lastname: Buarque
authors.forename: Judith
authors.initials: J
authors.lastname: Felcman
mesh_terms: D000241:Adenosine / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism; D000255:Adenosine Triphosphate / Q000737:chemistry / Q000378:metabolism*; D000535:Aluminum / Q000737:chemistry / Q000378:metabolism*; D000544:Alzheimer Disease / Q000378:metabolism*; D016229:Amyloid beta-Peptides / Q000378:metabolism; D006801:Humans; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry / Q000378:metabolism*; D011199:Potentiometry; D013059:Spectrum Analysis, Raman
chemical_list: D016229:Amyloid beta-Peptides; D009942:Organometallic Compounds; C439352:aluminum adenosine triphosphate; D000255:Adenosine Triphosphate; D000535:Aluminum; D000241:Adenosine