High- and low-spin Fe(III) complexes of various AGE inhibitors

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dc.contributor.author Ortega-Castro, Joaquín
dc.contributor.author Frau Munar, Juan
dc.contributor.author Casasnovas Perera, Rodrigo
dc.contributor.author Fernández Payeras, David
dc.contributor.author Donoso Pardo, Josefa Laurentina
dc.contributor.author Muñoz Izquierdo, Francisco
dc.date.accessioned 2018-10-11T10:52:09Z
dc.identifier.uri http://hdl.handle.net/11201/148031
dc.description.abstract [eng] Density functional theory calculations [CPCM/UM06/6-31+G(d,p)] were used to elucidate the structures and relative stability of Fe(III) complexes with various ligands that inhibit the formation of advanced glycation end products (AGEs) or iron overloaded disease (viz. aminoguanidine, pyridoxamine, LR-74, Amadori compounds, and ascorbic acid). EDTA was used as the free energy reference ligand. The distorted neutral octahedral complex containing one iron atom and three molecules of pyridoxamine [Fe(PM)3] was found to be the most stable. The stability of the complexes decreases in the following chelate sequence: pyridoxamine, Amadori complex, aminoguanidine, LR inhibitor, and ascorbic acid.
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dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/jp210188w
dc.relation.ispartof Journal of Physical Chemistry A, 2012, vol. 116, num. 11, p. 2961-2971
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title High- and low-spin Fe(III) complexes of various AGE inhibitors
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-11T10:52:09Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.subject.keywords Low-spin complexes
dc.subject.keywords High-spin complexes
dc.subject.keywords Fe complexes
dc.subject.keywords DFT calculations
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1021/jp210188w

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