title: Three-dimensional structure of the inclusion complex between phloridzin and beta-cyclodextrin.
abstract: The inclusion of phloridzin into beta-cyclodextrin was studied as a model of molecular recognition in membranes. Effects on 1H NMR spectra and NOE correlational peaks between phloridzin and beta-cyclodextrin were observed in the complex. Strong NOEs were observed between hydrogens of a phenol group in phloridzin and beta-cyclodextrin. The three-dimensional structure of the inclusion complex between phloridzin and beta-cyclodextrin was simulated with distance constraints estimated by the intensity of NOE peaks using the DADAS90 programs. Two inclusion possibilities were suggested-the large rim of beta-cyclodextrin as an entrance of the inclusion and the small rim of beta-cyclodextrin as the entrance. In both cases, the phenol group of phloridzin was included in the hydrophobic space of beta-cyclodextrin.
authors.affiliation: Biological Information Research Center, National Institute of Advanced Industrial Science and Technology, Central-6, 1-1 Higashi, Tsukuba, Ibaraki 305-8566, Japan. ishizuka.yasuko@aist.go.jp
authors.forename: Yasuko
authors.initials: Y
authors.lastname: Ishizuka
authors.forename: Masako
authors.initials: M
authors.lastname: Fujiwara
authors.forename: Kenji
authors.initials: K
authors.lastname: Kanazawa
authors.forename: Tadashi
authors.initials: T
authors.lastname: Nemoto
authors.forename: Ken-ichi
authors.initials: K
authors.lastname: Fujita
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Nakanishi
mesh_terms: D003198:Computer Simulation; D003505:Cyclodextrins / Q000032:analysis / Q000737:chemistry* / Q000145:classification; D057927:Hydrophobic and Hydrophilic Interactions; D021621:Imaging, Three-Dimensional / Q000379:methods; D007700:Kinetics; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular; D010636:Phenols / Q000737:chemistry; D010695:Phlorhizin / Q000032:analysis / Q000737:chemistry*; D012996:Solutions; D047392:beta-Cyclodextrins
chemical_list: D003505:Cyclodextrins; D010636:Phenols; D012996:Solutions; D047392:beta-Cyclodextrins; D010695:Phlorhizin; C031215:betadex