Articles producció científica> Química Física i Inorgànica

New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules

  • Identification data

    Identifier: imarina:9262340
    Authors:
    Zarroug RArtetxe BAyed BLópez XRibeiro NCorreia IPessoa JC
    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.
  • Others:

    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
  • Keywords:

    Chemistry, Inorganic & Nuclear,Inorganic Chemistry
    Metal-organic frameworks
    vanadate
    relative basicities
    polyanions
    oxygen sites
    complexes
    charge
    approximation
    ab-initio
    (na,k)-atpase
    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
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