Combined NMR-crystallographic and modelling investigation of the inclusion of molsidomine into α-, β- and γ-cyclodextrins

A NMR spectroscopic and crystallographic investigation supported by molecular modelling methods has been employed to describe the inclusion properties of molsidomine into the three underivatized α-, β- and γ-cyclodextrins, aimed to point out the factors affecting the complexation selectivity and stabilization. The NMR results were compared and validated by the analysis of crystallographic data as retrieved from the Cambridge Structural Database and molecular modelling studies.