A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na+/K+-ATPase
Само за регистроване кориснике
2016
Аутори
Xu, XiaoBošnjaković-Pavlović, Nada
Čolović, Mirjana B.
Krstić, Danijela Z.
Vasić, Vesna M.
Gillet, Jean-Michel
Wu, Pingfan
Wei, Yongge
Spasojević-de Bire, Anne
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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 th...e 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.
Кључне речи:
Functionalized hexavanadate / Na+/K+-ATPase / Inhibition / Cambridge structural database / Non-covalent interactionsИзвор:
Journal of Inorganic Biochemistry, 2016, 161, 27-36Финансирање / пројекти:
- Истраживања интеракција ензима са токсичним и фармаколошки активним молекулима (RS-172023)
- Електропроводни и редокс-активни полимери и олигомери: синтеза, структура, својства и примена (RS-172043)
- CSC, Wuhan Applied Basic Research Program [2014010101010020]
DOI: 10.1016/j.jinorgbio.2016.04.029
ISSN: 0162-0134; 1873-3344
PubMed: 27235271
WoS: 000378977700004
Scopus: 2-s2.0-84971667953
Колекције
Институција/група
VinčaTY - 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 . .