title: The metal cation chelating capacity of astaxanthin. Does this have any influence on antiradical activity?
abstract: In this Density Functional Theory study, it became apparent that astaxanthin (ASTA) may form metal ion complexes with metal cations such as Ca⁺², Cu⁺², Pb⁺², Zn⁺², Cd⁺² and Hg⁺². The presence of metal cations induces changes in the maximum absorption bands which are red shifted in all cases. Therefore, in the case of compounds where metal ions are interacting with ASTA, they are redder in color. Moreover, the antiradical capacity of some ASTA-metal cationic complexes was studied by assessing their vertical ionization energy and vertical electron affinity, reaching the conclusion that metal complexes are slightly better electron donors and better electron acceptors than ASTA.
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, C. U. P.O. Box 70-360, Coyoacán, 04510 México, D. F., Mexico.
authors.forename: Elizabeth
authors.initials: E
authors.lastname: Hernández-Marin
authors.forename: Andrés
authors.initials: A
authors.lastname: Barbosa
authors.forename: Ana
authors.initials: A
authors.lastname: Martínez
mesh_terms: D002413:Cations, Divalent / Q000737:chemistry; D002614:Chelating Agents / Q000737:chemistry*; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry; D004563:Electrochemistry; D016166:Free Radical Scavengers / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D024341:Xanthophylls / Q000737:chemistry
chemical_list: D002413:Cations, Divalent; D002614:Chelating Agents; D056831:Coordination Complexes; D016166:Free Radical Scavengers; D012997:Solvents; D024341:Xanthophylls; C005948:astaxanthine