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Structural and binding properties of metal ion chelators relevant to Alzheimer's disease. A theoretical investigation
Author(s) -
Marino Tiziana,
Pavelka Matej,
Toscano Marirosa,
Russo Nino
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23185
Subject(s) - dication , chemistry , dissociation (chemistry) , affinities , copper , computational chemistry , density functional theory , clioquinol , bond dissociation energy , metal , chelation , tetracoordinate , ionization , crystallography , zinc , ion , stereochemistry , inorganic chemistry , planar , organic chemistry , medicine , computer graphics (images) , pathology , computer science
The Copper (II) and Zinc (II) affinities for clioquinol and N,N'‐bis[(5β‐D‐glucopyranosyloxy‐2‐hydroxy)benzyl]‐N,N'‐dimethyl‐ethane‐1,2‐diamine ligands, recently proposed as good chelators in the therapy of Alzheimer's disease, have been studied theoretically by employing density functional theory. Results show that both ligands have a higher affinity for the copper dication and indicate that the copper complex assumes a near planar coordination geometry while the zinc prefers tetrahedral topologies. Furthermore, from the computed OH bond dissociation energies of the isolated ligands, it is clear that both ligands can act as good free radical scavengers being their bond dissociation energies and ionization potentials close to that of tocopherol, which is chosen as reference compound. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012