1H NMR spectroscopic characterization of inclusion complex of Desferrioxamine B chelator and β-Cyclodextrin

Abstract In this work the complexation between desferioxamine B (DFOB), and β-Cyclodextrin (β-CD) in solution was investigated using 1H NMR spectroscopy. Inclusion compound formation was confirmed by the upfield shifts of H3 and H5 protons, located inside the cavity of β-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.