Author, as appears in the article.: Zarroug R; Artetxe B; Ayed B; López X; Ribeiro N; Correia I; Pessoa JC
Department: Química Física i Inorgànica
URV's Author/s: López Fernández, Javier
Keywords: Metal-organic frameworks vanadate relative basicities polyanions oxygen sites complexes charge approximation ab-initio (na,k)-atpase
Abstract: 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.
Thematic Areas: 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
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: javier.lopez@urv.cat
Author identifier: 0000-0003-0322-6796
Record's date: 2024-09-07
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://pubs.rsc.org/en/content/articlelanding/2022/dt/d2dt00690a
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Dalton Transactions. 51 (21): 8303-8317
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
Article's DOI: 10.1039/d2dt00690a
Entity: Universitat Rovira i Virgili
Journal publication year: 2022
Publication Type: Journal Publications