Combining NMR and molecular modelling in a drug delivery context: investigation of the multi-mode inclusion of a new NPY-5 antagonist bromobenzenesulfonamide into β-cyclodextrin Original Research Article

NMR spectroscopic and molecular modelling methods have been employed to describe the complexation of trans-N-4-[N′-(4-chlorobenzoyl)hydrazinocarbonyl]cyclohexylmethyl-4-bromobenzenesulfonamide, a new chemotype of NPY-5 antagonist, and β-cyclodextrin, revealing the coexistence of two different kinds of 1:1 complexes where conformational changes of the guest compound with respect to the free state are also detected