dc.contributor.author | Formoso Estensoro, Elena | |
dc.contributor.author | Grande-Aztatzi, Rafael | |
dc.contributor.author | López de Pariza Sanz, Xabier | |
dc.date.accessioned | 2024-02-08T14:41:45Z | |
dc.date.available | 2024-02-08T14:41:45Z | |
dc.date.issued | 2018-12-15 | |
dc.identifier.citation | Journal of Inorganic Biochemistry 192 : 33-44 (2019) | |
dc.identifier.issn | 0162-0134 | |
dc.identifier.issn | 1873-3344 | |
dc.identifier.uri | http://hdl.handle.net/10810/65792 | |
dc.description.abstract | Several toxic effects arise from aluminum's presence in living systems, one of these effects is to alter the natural role of enzymes and non-enzyme proteins. Aluminum promotes the hyperphosphorylation of normal proteins. In order to assess the aluminum-binding abilities of phosphorylated proteins and peptides, the interaction of aluminum at different pH with serine and phosphoserine is studied by a Density Functional Theory study, combined with polarizable continuum models to account for bulk solvent effects, and the electronic structure of selected complexes are analyzed by Quantum Theory of “Atoms in Molecules”. Our results confirm the high ability of aluminum to bind polypeptides as the pH lowers. Moreover, the phosphorylation of the building blocks increases the affinity for aluminum, in particular at physiological pH. Finally, aluminum shows a tendency to be chelated forming different size rings. | es_ES |
dc.description.sponsorship | Financial support comes from UPV/EHU (PES14/35),
Eusko Jaurlaritza (IT588-13) and the Spanish Ministerio de Ciencia e Innovación (CTQ2015-67608-P) | |
dc.language.iso | eng | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICIN/CTQ2015-67608-P | |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.subject | Density Functional Theory (DFT) | es_ES |
dc.subject | aluminum speciation | es_ES |
dc.subject | phosphorylation | es_ES |
dc.subject | QTAIMs | es_ES |
dc.title | Does phosphorylation increase the binding affinity of aluminum? A computational study on the aluminum interaction with serine and O-phosphoserine | es_ES |
dc.type | info:eu-repo/semantics/preprint | es_ES |
dc.rights.holder | © 2018 Elsevier Inc. | |
dc.relation.publisherversion | https://www.sciencedirect.com/science/article/pii/S0162013418303878 | |
dc.identifier.doi | 10.1016/j.jinorgbio.2018.12.004 | |
dc.departamentoes | Polímeros y Materiales Avanzados: Física, Química y Tecnología | es_ES |
dc.departamentoes | Química física | es_ES |
dc.departamentoeu | Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia | es_ES |
dc.departamentoeu | Kimika fisikoa | es_ES |