TY  - JOUR
AU  - Bošnjaković-Pavlović, Nada
AU  - Xu, Xiao
AU  - Krstić, Danijela Z.
AU  - Gillet, Jean-Michel
AU  - Wei, Yongge
AU  - Wu, Pingfan
AU  - Čolović, Mirjana B.
AU  - Spasojević-de Bire, Anne
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0162013418306998
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8355
AB  - The influence of three functionalized hexavanadates (V6): Na2 [V6O13{(OCH2)3CCH3}2], [H2]2 [V6O13{(OCH2)3CCH2OCOCH2CH3}2] and [(C4H9)4N]2 [V6O13{(OCH2)3CCH2OOC(CH3)2-COOH}2 on Na+/K+-ATPase activity, was investigated in vitro. Including compounds already tested by Xu et al. (Journal of Inorganic Biochemistry 161 (2016) 27–36), all functionalized hexavanadates inhibit the activity of Na+/K+-ATPase in a dose-dependent manner but with different inhibitory potencies. Na2 [V6O13{(OCH2)3CCH3}2] was found to have the best inhibition properties - showing 50% inhibition IC50 = 5.50 × 10−5 M, while [(C4H9)4N]2 [V6O13{(OCH2)3CCH2OOC(CH3)2-COOH}2] showed the lowest inhibitory power, IC50 = 1.31 × 10−4 M. In order to understand the bioactivity of functionalized hexavanadates series, we have also used a combined theoretical approach: determination of electrostatic potential from ab initio theoretical calculations and computation of the molecular interaction field (MIF) surface. © 2019
T2  - Journal of Inorganic Biochemistry
T1  - Experimental and theoretical insights of functionalized hexavanadates on Na+/K+-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays
VL  - 198
SP  - 110720
DO  - 10.1016/j.jinorgbio.2019.110720
ER  - 

@article{
author = "Bošnjaković-Pavlović, Nada and Xu, Xiao and Krstić, Danijela Z. and Gillet, Jean-Michel and Wei, Yongge and Wu, Pingfan and Čolović, Mirjana B. and Spasojević-de Bire, Anne",
year = "2019",
abstract = "The influence of three functionalized hexavanadates (V6): Na2 [V6O13{(OCH2)3CCH3}2], [H2]2 [V6O13{(OCH2)3CCH2OCOCH2CH3}2] and [(C4H9)4N]2 [V6O13{(OCH2)3CCH2OOC(CH3)2-COOH}2 on Na+/K+-ATPase activity, was investigated in vitro. Including compounds already tested by Xu et al. (Journal of Inorganic Biochemistry 161 (2016) 27–36), all functionalized hexavanadates inhibit the activity of Na+/K+-ATPase in a dose-dependent manner but with different inhibitory potencies. Na2 [V6O13{(OCH2)3CCH3}2] was found to have the best inhibition properties - showing 50% inhibition IC50 = 5.50 × 10−5 M, while [(C4H9)4N]2 [V6O13{(OCH2)3CCH2OOC(CH3)2-COOH}2] showed the lowest inhibitory power, IC50 = 1.31 × 10−4 M. In order to understand the bioactivity of functionalized hexavanadates series, we have also used a combined theoretical approach: determination of electrostatic potential from ab initio theoretical calculations and computation of the molecular interaction field (MIF) surface. © 2019",
journal = "Journal of Inorganic Biochemistry",
title = "Experimental and theoretical insights of functionalized hexavanadates on Na+/K+-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays",
volume = "198",
pages = "110720",
doi = "10.1016/j.jinorgbio.2019.110720"
}

Bošnjaković-Pavlović, N., Xu, X., Krstić, D. Z., Gillet, J., Wei, Y., Wu, P., Čolović, M. B.,& Spasojević-de Bire, A.. (2019). Experimental and theoretical insights of functionalized hexavanadates on Na+/K+-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays. in Journal of Inorganic Biochemistry, 198, 110720.
https://doi.org/10.1016/j.jinorgbio.2019.110720

Bošnjaković-Pavlović N, Xu X, Krstić DZ, Gillet J, Wei Y, Wu P, Čolović MB, Spasojević-de Bire A. Experimental and theoretical insights of functionalized hexavanadates on Na+/K+-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays. in Journal of Inorganic Biochemistry. 2019;198:110720.
doi:10.1016/j.jinorgbio.2019.110720 .

Bošnjaković-Pavlović, Nada, Xu, Xiao, Krstić, Danijela Z., Gillet, Jean-Michel, Wei, Yongge, Wu, Pingfan, Čolović, Mirjana B., Spasojević-de Bire, Anne, "Experimental and theoretical insights of functionalized hexavanadates on Na+/K+-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays" in Journal of Inorganic Biochemistry, 198 (2019):110720,
https://doi.org/10.1016/j.jinorgbio.2019.110720 . .

TY  - JOUR
AU  - Xu, Xiao
AU  - Spasojević-de Bire, Anne
AU  - Ghermani, Nour Eddine
AU  - Wei, Yongge
AU  - Novaković, Slađana B.
AU  - Bošnjaković-Pavlović, Nada
AU  - Wu, Pingfan
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1649
AB  - A high resolution X-ray diffraction study has been carried out on [(C4H9)(4)N](2) [V6O13{(OCH2)(3)CCH2OCCH2CH3}(2)] (V6-C3) at 100 K. The V6 core possesses a negative charge, leading to a strong polarization of the anion. A nucleophilic region localized near the organic moiety and an electrophilic region in the vicinity of the V6 core provide an overall description of charge-transfer behavior.
T2  - Physical Chemistry Chemical Physics
T1  - Experimental evidence of charge transfer in a functionalized hexavanadate: a high resolution X-ray diffraction study
VL  - 19
IS  - 28
SP  - 18162
EP  - 18166
DO  - 10.1039/c7cp01840a
ER  - 

@article{
author = "Xu, Xiao and Spasojević-de Bire, Anne and Ghermani, Nour Eddine and Wei, Yongge and Novaković, Slađana B. and Bošnjaković-Pavlović, Nada and Wu, Pingfan",
year = "2017",
abstract = "A high resolution X-ray diffraction study has been carried out on [(C4H9)(4)N](2) [V6O13{(OCH2)(3)CCH2OCCH2CH3}(2)] (V6-C3) at 100 K. The V6 core possesses a negative charge, leading to a strong polarization of the anion. A nucleophilic region localized near the organic moiety and an electrophilic region in the vicinity of the V6 core provide an overall description of charge-transfer behavior.",
journal = "Physical Chemistry Chemical Physics",
title = "Experimental evidence of charge transfer in a functionalized hexavanadate: a high resolution X-ray diffraction study",
volume = "19",
number = "28",
pages = "18162-18166",
doi = "10.1039/c7cp01840a"
}

Xu, X., Spasojević-de Bire, A., Ghermani, N. E., Wei, Y., Novaković, S. B., Bošnjaković-Pavlović, N.,& Wu, P.. (2017). Experimental evidence of charge transfer in a functionalized hexavanadate: a high resolution X-ray diffraction study. in Physical Chemistry Chemical Physics, 19(28), 18162-18166.
https://doi.org/10.1039/c7cp01840a

Xu X, Spasojević-de Bire A, Ghermani NE, Wei Y, Novaković SB, Bošnjaković-Pavlović N, Wu P. Experimental evidence of charge transfer in a functionalized hexavanadate: a high resolution X-ray diffraction study. in Physical Chemistry Chemical Physics. 2017;19(28):18162-18166.
doi:10.1039/c7cp01840a .

Xu, Xiao, Spasojević-de Bire, Anne, Ghermani, Nour Eddine, Wei, Yongge, Novaković, Slađana B., Bošnjaković-Pavlović, Nada, Wu, Pingfan, "Experimental evidence of charge transfer in a functionalized hexavanadate: a high resolution X-ray diffraction study" in Physical Chemistry Chemical Physics, 19, no. 28 (2017):18162-18166,
https://doi.org/10.1039/c7cp01840a . .

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 . .