Experimental and theoretical insights of functionalized hexavanadates on Na+/K+-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays
Samo za registrovane korisnike
2019
Autori
Bošnjaković-Pavlović, NadaXu, Xiao
Krstić, Danijela Z.
Gillet, Jean-Michel
Wei, Yongge
Wu, Pingfan
Čolović, Mirjana B.
Spasojević-de Bire, Anne
Članak u časopisu (Objavljena verzija)
,
© 2019 Published by Elsevier Inc.
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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
Ključne reči:
Functionalized hexavanadate / Na+/K+-ATPase / Inhibition / Electrostatic potential / Molecular interaction fieldIzvor:
Journal of Inorganic Biochemistry, 2019, 198, 110720-Finansiranje / projekti:
- Istraživanja interakcija enzima sa toksičnim i farmakološki aktivnim molekulima (RS-MESTD-Basic Research (BR or ON)-172023)
- Chinese Science of Council
- National Natural Science Foundation of China [21471087, 21631007, 21225103]
- Campus France for a PHC support ["Pavle Savić" 23643QC]
- Campus France for a Prestige grant
DOI: 10.1016/j.jinorgbio.2019.110720
ISSN: 0162-0134; 1873-3344
PubMed: 31150927
WoS: 000476962700001
Scopus: 2-s2.0-85067996709
URI
https://linkinghub.elsevier.com/retrieve/pii/S0162013418306998https://vinar.vin.bg.ac.rs/handle/123456789/8355
Kolekcije
Institucija/grupa
VinčaTY - 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 . .