TY  - JOUR
AU  - Xu, Xiao
AU  - Bošnjaković-Pavlović, Nada
AU  - Čolović, Mirjana B.
AU  - Krstić, Danijela Z.
AU  - Vasić, Vesna M.
AU  - Gillet, Jean-Michel
AU  - Wu, Pingfan
AU  - Wei, Yongge
AU  - Spasojević-de Bire, Anne
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1158
AB  - In vitro influence of five synthesized functionalized hexavanadates (V-6) 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 x 10(-5), 1.8 x 10(-5), 2.9 x 10(-5), 5.5 x 10(-5) for functionalized hexavanadates (V-6) with tetrabutylammonium (TBA) [V-6-CH3][TBA](2), [V-6-NO2][TBA](2), [V-6-OH][TBA](2) and [V-6-C-3][TBA](2) respectively. [V-6-OH][Na](2) inhibited Na+/K+-ATPase activity up to 30% at maximal investigated concentration 1 x 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 center dot center dot center dot 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 V-6. These results enlightened their chemical reactivity and their potential biological applications such as the inhibition of the ATPase. (C) 2016 Elsevier Inc. All rights reserved.
T2  - Journal of Inorganic Biochemistry
T1  - A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na+/K+-ATPase
VL  - 161
SP  - 27
EP  - 36
DO  - 10.1016/j.jinorgbio.2016.04.029
ER  - 

@article{
author = "Xu, Xiao and Bošnjaković-Pavlović, Nada and Čolović, Mirjana B. and Krstić, Danijela Z. and Vasić, Vesna M. and Gillet, Jean-Michel and Wu, Pingfan and Wei, Yongge and Spasojević-de Bire, Anne",
year = "2016",
abstract = "In vitro influence of five synthesized functionalized hexavanadates (V-6) 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 x 10(-5), 1.8 x 10(-5), 2.9 x 10(-5), 5.5 x 10(-5) for functionalized hexavanadates (V-6) with tetrabutylammonium (TBA) [V-6-CH3][TBA](2), [V-6-NO2][TBA](2), [V-6-OH][TBA](2) and [V-6-C-3][TBA](2) respectively. [V-6-OH][Na](2) inhibited Na+/K+-ATPase activity up to 30% at maximal investigated concentration 1 x 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 center dot center dot center dot 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 V-6. These results enlightened their chemical reactivity and their potential biological applications such as the inhibition of the ATPase. (C) 2016 Elsevier Inc. All rights reserved.",
journal = "Journal of Inorganic Biochemistry",
title = "A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na+/K+-ATPase",
volume = "161",
pages = "27-36",
doi = "10.1016/j.jinorgbio.2016.04.029"
}

Xu, X., Bošnjaković-Pavlović, N., Čolović, M. B., Krstić, D. Z., Vasić, V. M., Gillet, J., Wu, P., Wei, Y.,& Spasojević-de Bire, A.. (2016). A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na+/K+-ATPase. in Journal of Inorganic Biochemistry, 161, 27-36.
https://doi.org/10.1016/j.jinorgbio.2016.04.029

Xu X, Bošnjaković-Pavlović N, Čolović MB, Krstić DZ, Vasić VM, Gillet J, Wu P, Wei Y, Spasojević-de Bire A. A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na+/K+-ATPase. in Journal of Inorganic Biochemistry. 2016;161:27-36.
doi:10.1016/j.jinorgbio.2016.04.029 .

Xu, Xiao, Bošnjaković-Pavlović, Nada, Čolović, Mirjana B., Krstić, Danijela Z., Vasić, Vesna M., Gillet, Jean-Michel, Wu, Pingfan, Wei, Yongge, Spasojević-de Bire, Anne, "A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na+/K+-ATPase" in Journal of Inorganic Biochemistry, 161 (2016):27-36,
https://doi.org/10.1016/j.jinorgbio.2016.04.029 . .