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A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na+/K+-ATPase
dc.creator | Xu, Xiao | |
dc.creator | Bošnjaković-Pavlović, Nada | |
dc.creator | Čolović, Mirjana B. | |
dc.creator | Krstić, Danijela Z. | |
dc.creator | Vasić, Vesna M. | |
dc.creator | Gillet, Jean-Michel | |
dc.creator | Wu, Pingfan | |
dc.creator | Wei, Yongge | |
dc.creator | Spasojević-de Bire, Anne | |
dc.date.accessioned | 2018-03-01T17:01:10Z | |
dc.date.available | 2018-03-01T17:01:10Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 0162-0134 | |
dc.identifier.issn | 1873-3344 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/1158 | |
dc.description.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. | en |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172023/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172043/RS// | |
dc.relation | CSC, Wuhan Applied Basic Research Program [2014010101010020] | |
dc.rights | restrictedAccess | en |
dc.source | Journal of Inorganic Biochemistry | en |
dc.subject | Functionalized hexavanadate | en |
dc.subject | Na+/K+-ATPase | en |
dc.subject | Inhibition | en |
dc.subject | Cambridge structural database | en |
dc.subject | Non-covalent interactions | en |
dc.title | A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na+/K+-ATPase | en |
dc.type | article | en |
dcterms.abstract | Wу, Пингфан; Чоловић Мирјана; Босњаковиц-Павловиц, Нада; Васић Весна М; Крстиц, Данијела З.; Wеи, Yонгге; Гиллет, Јеан-Мицхел; Xу, Xиао; Спасојевиц-де Бире, Aнне; | |
dc.citation.volume | 161 | |
dc.citation.spage | 27 | |
dc.citation.epage | 36 | |
dc.identifier.wos | 000378977700004 | |
dc.identifier.doi | 10.1016/j.jinorgbio.2016.04.029 | |
dc.citation.rank | M21 | |
dc.identifier.pmid | 27235271 | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-84971667953 |