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Bioorg Med Chem. 2004 Jan 15;12(2):447-58.

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

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Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa, via Risorgimento 35, 56126 Pisa, Italy.


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 beta-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.

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