Investigation of the α-cyclodextrin-myo-inositol phosphate inclusion complex by NMR spectroscopy and molecular modeling

1H-31P NMR spectroscopy and molecular dynamics (MD) have been used to investigate the myo-inositol 2-phosphate (MY2P) inclusion complex in α-cyclodextrin (α-CD). From spectral analyses, it has not been possible to estimate the stoichiometric ratio of MY2P to α-CD, however several geometrical constraints between the two molecules have been deduced from nuclear Overhauser effects and chemical shift measurements. Based on a MD study, a model for the α-CD-MY2P interaction is proposed showing the possible coexistence of loose and tight inclusion of MY2P into α-CD.