Solution structure of Imazalil/beta-cyclodextrin inclusion complex

The effectiveness of the Imazalil fungicide is hampered by its water solubility, intrinsically very low: preparation of Imazalil/beta-Cyclodextrins inclusion complexes in equimolar ratio resulted in an efficient and convenient water soluble formulation, thus resulting in a simple and non expensive preparation of the fungicide. The structural characterization in solution of this inclusion complex has been elucidated by means of NMR spectroscopy and computational methods (Restrained Molecular Dynamics and Restrained Energy Minimization). In the resulting structures the aromatic ring of Imazalil resulted deeply inserted into the CD cavity, whereas the allyl group and the imidazole ring were excluded from it, but still in close contact with the larger rim. The inclusion mechanism is also demonstrated.