Journal
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
Volume -, Issue 5, Pages 999-1004Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b110435g
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The inclusion complexes of beta-cyclodextrin (beta-CD) with prednisolone 1, ethinyloestradiol 2 and estriol 3 in aqueous solution were investigated using H-1 NMR and molecular modelling. The NMR spectra of the steroids studied in the presence of beta-CD are fully assigned and interpreted by means of 2D GCOSY and NOESY spectra. The parallel interpretation of beta-CD chemical shift changes and dipolar contacts allows the mode of binding to be established. On the basis of ROESY data, the low resolution beta-cyclodextrin complexes of 1, 2 and 3 have been determined by multistep restrained molecular dynamics calculations. Calculated structures of beta-cyclodextrin complexes with 1, 2 and 3 fully agree with experimental data. Combined approaches allow the distinction of weak nonspecific binding for 1 as compared to stronger, through cavity, inclusion established for 2 and 3.
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