Autor según el artículo: Zarroug R; Artetxe B; Ayed B; López X; Ribeiro N; Correia I; Pessoa JC
Departamento: Química Física i Inorgànica
Autor/es de la URV: López Fernández, Javier
Palabras clave: Metal-organic frameworks vanadate relative basicities polyanions oxygen sites complexes charge approximation ab-initio (na,k)-atpase
Resumen: Two novel bicapped Keggin polyoxidovanadates with organic cations, (C6H8N)5[H4PV14O42]·5H2O (1) and (C6H14N4)2(NH4)[H4PV14O42]·11H2O (2), (PV14O426- = PV14, C6H7N = 3-picoline and C6H12N4 = methenamine) were synthesized. These compounds were isolated and characterized in the solid state and in solution by elemental analysis, powder X-ray diffraction, FTIR, UV-vis, 51V, 31P, 13C and 1H NMR, and fluorescence spectroscopy. Further confirmation of the PV14 structures was obtained by single-crystal X-ray diffraction studies of 1 and 2. The Hirshfeld surface analysis was performed to confirm that within the intermolecular interactions occurring in the two crystals, the O⋯H/H⋯O, O⋯O and H⋯H interactions dominate. The protonation and one-electron reduction of the PV14 moiety were also analysed by means of DFT calculations; besides confirming the protonation sites and correctly predicting the pKa values, the DFT results also indicate that molecular reduction is energetically more favourable in protonated PV14 anions. Upon the addition of PV14 anions to bovine serum albumin (BSA) up to a ratio of 1 : 1, the fluorescence decreased by 45% for both 1 and 2, indicating that the interaction of vanadium-containing species with this protein takes place; log(KSV) values of ca. 5.5 were obtained in both systems. Upon the addition of 1 or 2 to solutions of calf-thymus DNA (ctDNA), changes were observed in the UV-vis absorption and circular dichroism spectra. The significance of the changes observed is discussed considering the several V-containing species that form in the solution.
Áreas temáticas: Química Odontología Medicina ii Materiais Interdisciplinar Inorganic chemistry General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Engenharias i Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Chemistry, inorganic & nuclear Biotecnología Astronomia / física
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: javier.lopez@urv.cat
Identificador del autor: 0000-0003-0322-6796
Fecha de alta del registro: 2024-09-07
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2022/dt/d2dt00690a
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Dalton Transactions. 51 (21): 8303-8317
Referencia de l'ítem segons les normes APA: Zarroug R; Artetxe B; Ayed B; López X; Ribeiro N; Correia I; Pessoa JC (2022). New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules. Dalton Transactions, 51(21), 8303-8317. DOI: 10.1039/d2dt00690a
DOI del artículo: 10.1039/d2dt00690a
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2022
Tipo de publicación: Journal Publications