title: A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na(+)/K(+)-ATPase.
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.
authors.affiliation: 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.
authors.forename: Xiao
authors.initials: X
authors.lastname: Xu
authors.affiliation: Faculty of Physical Chemistry, University of Belgrade, P.O. Box 47, 11001 Belgrade, Serbia.
authors.forename: Nada
authors.initials: N
authors.lastname: Bošnjaković-Pavlović
authors.affiliation: Department of Physical Chemistry, Vinča Institute of Nuclear Sciences, University of Belgrade, P.O.Box 522, Belgrade, Serbia.
authors.forename: Mirjana B
authors.initials: MB
authors.lastname: Čolović
authors.affiliation: University School of Medicine, Institute of Medical Chemistry, University of Belgrade, Višegradska 26, 11000 Belgrade, Serbia.
authors.forename: Danijela Z
authors.initials: DZ
authors.lastname: Krstić
authors.affiliation: Department of Physical Chemistry, Vinča Institute of Nuclear Sciences, University of Belgrade, P.O.Box 522, Belgrade, Serbia.
authors.forename: Vesna M
authors.initials: VM
authors.lastname: Vasić
authors.affiliation: 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.
authors.forename: Jean-Michel
authors.initials: JM
authors.lastname: Gillet
authors.affiliation: Institute of POM-based Materials, The Synergistic Innovation Center of Catalysis Materials of Hubei Province, Hubei University of Technology, 430086 Wuhan, Hubei Province, P. R. China.
authors.forename: Pingfan
authors.initials: P
authors.lastname: Wu
authors.affiliation: Department of Chemistry, Tsinghua University, 100084 Beijing, P.R. China.
authors.forename: Yongge
authors.initials: Y
authors.lastname: Wei
authors.affiliation: 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.
authors.forename: Anne
authors.initials: A
authors.lastname: Spasojević-de Biré
mesh_terms: D000818:Animals; D018360:Crystallography, X-Ray; D004791:Enzyme Inhibitors / Q000138:chemical synthesis / Q000737:chemistry; D000254:Sodium-Potassium-Exchanging ATPase / Q000037:antagonists & inhibitors / Q000737:chemistry; D013552:Swine; D014638:Vanadates / Q000138:chemical synthesis / Q000737:chemistry
chemical_list: D004791:Enzyme Inhibitors; D014638:Vanadates; D000254:Sodium-Potassium-Exchanging ATPase
keywords: Cambridge structural database; Functionalized hexavanadate; Inhibition; Na(+)/K(+)-ATPase; Non-covalent interactions