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

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 1×10−3mol/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.