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 . .