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A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na(+)/K(+)-ATPase. | LitMetric

A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na(+)/K(+)-ATPase.

J Inorg Biochem

Université Paris Saclay, CentraleSupélec, Campus de Châtenay, Grande Voie des Vignes, 92295 Châtenay-Malabry, France; CNRS, UMR 8580, Laboratory "Structures Propriétés et Modélisation des Solides" (SPMS), Grande Voie des Vignes, 92295 Châtenay-Malabry, France.

Published: August 2016

AI Article Synopsis

  • - The study investigates the effects of five synthesized functionalized hexavanadates (V6) on the activity of Na(+)/K(+)-ATPase in porcine brain tissue, finding that all compounds inhibit this enzyme in a dose-dependent manner.
  • - The calculated IC50 values for the different V6 compounds ranged from 1.8×10(-5) to 7.6×10(-5) mol/L, with one compound, [V6-OH][Na]2, showing a maximum inhibition of 30% at a concentration of 1×10(-3) mol/L.
  • - Structural analysis using the Cambridge Structural Database and DFT calculations highlighted important non-covalent interactions (like C

Article Abstract

In vitro influence of five synthesized functionalized hexavanadates (V6) on commercial porcine cerebral cortex Na(+)/K(+)-ATPase activity has been studied. Dose dependent Na(+)/K(+)-ATPase inhibition was obtained for all investigated compounds. Calculated half maximal inhibitory concentration IC50 values, in mol/L, for Na(+)/K(+)-ATPase were 7.6×10(-5), 1.8×10(-5), 2.9×10(-5), 5.5×10(-5) for functionalized hexavanadates (V6) with tetrabutylammonium (TBA) [V6-CH3][TBA]2, [V6-NO2][TBA]2, [V6-OH][TBA]2 and [V6-C3][TBA]2 respectively. [V6-OH][Na]2 inhibited Na(+)/K(+)-ATPase activity up to 30% at maximal investigated concentration 1×10(-3)mol/L. This reactivity has been interpreted using a study of the non-covalent interactions of functionalized hexavanadate hybrids through Cambridge Structural Database (CSD) analysis. Bibliographic searching has led to 18 different structures and 99 contacts. We have observed that C-H⋯O contacts consolidate the structures. We have also performed density functional theory (DFT) calculations and have determined electrostatic potential values at the molecular surface on a series of functionalized V6. These results enlightened their chemical reactivity and their potential biological applications such as the inhibition of the ATPase.

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Source
http://dx.doi.org/10.1016/j.jinorgbio.2016.04.029DOI Listing

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