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

Show simple item record Ortega-Castro, Joaquín Frau Munar, Juan Casasnovas Perera, Rodrigo Fernández Payeras, David Donoso Pardo, Josefa Laurentina Muñoz Izquierdo, Francisco 2018-10-11T10:52:09Z
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.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a:
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 2018-10-11T10:52:09Z 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

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