Analysis of computational models of β-cyclodextrin complexes: structural studies of morniflumate hydrochloride and β-cyclodextrin complex in aqueous solution by quantitative ROESY analysis.

Complexation of morniflumate hydrochloride (MOR) with β-cyclodextrin (β-CD) in aqueous solution was studied. Structure of the MOR-β-CD inclusion complex was obtained by a combination of H NMR and molecular modeling studies. Computational models obtained by molecular mechanics and molecular dynamics were analyzed for their atom-accuracy. ROESY crosspeak intensities calculated from intermolecular interproton distances were compared with experimental intensities. The results demonstrate that comparison of calculated and experimental intensities is a good criterion to determine accuracy of the structure of CD complexes. Moreover, it is also demonstrated that ROESY experiment, with longer mixing time when initial rate approximation condition is not valid, can be used for quantitative purpose if intensity ratios, instead of absolute intensities, are used. [ABSTRACT FROM AUTHOR]