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

ABSTRACT: 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 compounds, a detailed structural and binding investigation is reported. 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^- , SO₄^2- and AcO^- , supported by computational studies, show how the binding site can adapt to accommodate these anions. ¹ H NMR binding studies revealed exceptionally high

SUBMITTER: Jurcek O 

PROVIDER: S-EPMC6055605 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature