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Anion Recognition by a Bioactive Diureidodecalin Anionophore: Solid-State, Solution, and Computational Studies

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F18%3A00102479" target="_blank" >RIV/00216224:14740/18:00102479 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.1002/chem.201800537" target="_blank" >https://doi.org/10.1002/chem.201800537</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1002/chem.201800537" target="_blank" >10.1002/chem.201800537</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Anion Recognition by a Bioactive Diureidodecalin Anionophore: Solid-State, Solution, and Computational Studies

  • Original language description

    Recent work has identified a bis-(p-nitrophenyl)ureidodecalin anion carrier as a promising candidate for biomedical applications, showing good activity for chloride transport in cells yet almost no cytotoxicity. To underpin further development of this and related molecules, we report a detailed structural and binding investigation. Crystal structures of the transporter as five solvates confirm the diaxial positioning of urea groups while revealing a degree of conformational flexibility. Structures of complexes with Cl-, Br-, NO3-, SO42-, and AcO-, supported by computational studies, show how the binding site can adapt to accommodate these anions. 1H NMR binding studies reveal exceptionally high affinities for anions in DMSO, decreasing in the order SO42- &gt; H2PO4- ~ HCO3- ~ AcO- &gt;&gt; HSO4- &gt; Cl- &gt; Br- &gt; NO3- &gt; I-. Analysis of the binding results suggests that selectivity is determined mainly by the hydrogen bond acceptor strength of different anions, but is also modulated by receptor geometry.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10401 - Organic chemistry

Result continuities

  • Project

    <a href="/en/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2018

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Chemistry - A European Journal

  • ISSN

    0947-6539

  • e-ISSN

    1521-3765

  • Volume of the periodical

    24

  • Issue of the periodical within the volume

    32

  • Country of publishing house

    DE - GERMANY

  • Number of pages

    8

  • Pages from-to

    8178-8185

  • UT code for WoS article

    000437268400022

  • EID of the result in the Scopus database

    2-s2.0-85048318397