1H NMR spectroscopic characterization of inclusion complex of desferrioxamine B chelator and β-cyclodextrin

In this work the complexation between desferioxamine B (DFOB), and beta-Cyclodextrin (beta-CD) in solution was investigated using 1 H NMR spectroscopy. Inclusion compound formation was confirmed by the up field shifts of H3 and H5 protons, located inside the cavity of beta-CD, and downfield shifts of some of the methylene protons of DFOB, observed during NMR titration experiments. Using the continuous variation method, we determined a 1:1 stoichiometry and the association constant was calculated using a nonlinear least-square regression analysis implemented in CONSTEQ, a software developed in our group. A theoretical molecular docking study was additionally performed to ascertain possible conformations of the inclusion complex. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, the complexation between DFOB and beta-CD in solution was investigated using 1H NMR spectroscopy, confirming inclusion compound formation. A 1:1 stoichiometry and association constant were determined, and theoretical molecular docking study was performed to ascertain possible conformations of the inclusion complex.