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EPR and DFT analysis of biologically relevant chromium(V) complexes with d-glucitol and d-glucose.(Report)

Van Doorslaer, Sabine ; Beirinckx, Quinten ; Nys, Kevin ; Mangiameli, Maria Florencia ; Cuypers, Bert ; Callens, Freddy ; Vrielinck, Henk ; Gonzalez, Juan Carlos

Journal of Inorganic Biochemistry, 2016, Vol.162, p.216 [Tạp chí có phản biện]

ISSN: 0162-0134 ; DOI: 10.1016/j.jinorgbio.2016.07.012

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  • Nhan đề:
    EPR and DFT analysis of biologically relevant chromium(V) complexes with d-glucitol and d-glucose.(Report)
  • Tác giả: Van Doorslaer, Sabine ; Beirinckx, Quinten ; Nys, Kevin ; Mangiameli, Maria Florencia ; Cuypers, Bert ; Callens, Freddy ; Vrielinck, Henk ; Gonzalez, Juan Carlos
  • Chủ đề: Density Functional Theory – Analysis ; Glucose – Analysis ; Glycoproteins – Analysis ; Sorbitol – Analysis
  • Là 1 phần của: Journal of Inorganic Biochemistry, 2016, Vol.162, p.216
  • Mô tả: To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.jinorgbio.2016.07.012 Byline: Sabine Van Doorslaer [sabine.vandoorslaer@uantwerpen.be] (a,*), Quinten Beirinckx [quinten.beirinckx@student.uantwerpen.be] (a), Kevin Nys [Kevin.nys@student.uantwerpen.be] (a), Maria Florencia Mangiameli [mangiameli@iquir-conicet.gov.ar] (b), Bert Cuypers [bert.cuypers@uantwerpen.be] (a), Freddy Callens [freddy.callens@ugent.be] (c), Henk Vrielinck [henk.vrielinck@ugent.be] (c), Juan Carlos Gonzalez [gonzalez@iquir-conicet.gov.ar] (a,b) Keywords Oxidochromium(V); 1,2-diolato ligands; EPR; DFT; HYSCORE; ENDOR Highlights * Density functional theory and electron spin resonance help unravel Cr(V) chemistry. * Early stabilization of Cr(V) in d-glucitol involves H.sub.2O ligation rather than sugar. * Freezing influences counterion position in Cr(V) complexes of d-glucitol. * Reduction of Cr(VI) in presence of d-glucose leads to three Cr(V) species. * Cr(V) has a preference for binding of [alpha]-pyranose over [beta]-pyranose. Abstract 1,2-diolato ligands, such as carbohydrates and glycoproteins, tend to stabilize chromium(V), thus forming important intermediates that have been implicated in the genotoxicity of Cr(VI). Since many years, room-temperature continuous-wave electron paramagnetic resonance (EPR) at X-band microwave frequencies has been used as a standard characterization tool to study chromium(V) intermediates formed during the reduction of Cr(VI) in the presence of biomolecules. In this work, the added value is tested of using a combination of pulsed and high-field EPR techniques with density functional theory computations to unravel the nature of Cr(V) complexes with biologically relevant chelators, such as carbohydrates. The study focuses on the oxidochromium(V) complexes formed during reduction of potassium dichromate with glutathione in the presence of the monosaccharide d-glucose or the polyalcohol d-glucitol. It is shown that although the presence of a multitude of Cr(V) intermediates may hamper a complete structural determination, the combined EPR and DFT approach reveals unambiguously the effect of freezing on the location of the counterions, the gradual replacement of water ligands by the diols, and the preference of Cr(V) to bind certain conformers. Author Affiliation: (a) University of Antwerp, Department of Physics, Universiteitsplein 1, B-2610 Antwerp, Belgium (b) Universidad National de Rosario, Departamento de Quimico Fisica -- Area Quimica General, Facultad de Ciencias Bioquimicas y Farmaceuticas, IQUIR-CONICET, Suipacha 531, Rosario, Santa Fe, Argentina (c) Ghent University, Dept. of Solid State Sciences, Krijgslaan 281-S1, B-9000 Ghent, Belgium * Corresponding author. Article History: Received 30 October 2015; Revised 15 July 2016; Accepted 18 July 2016 (footnote)[white star] In memory of Professor Graeme Hanson and his contributions to Bioinorganic Chemistry and Electron Paramagnetic Resonance.
  • Ngôn ngữ: English
  • Số nhận dạng: ISSN: 0162-0134 ; DOI: 10.1016/j.jinorgbio.2016.07.012

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