Structure and Ethanol Complexation of Cyclic Tetrasaccharide in Aqueous Solution Studied by NMR and Molecular Mechanics

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概要

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• The structure and ethanol complexation of a cyclic tetrasaccharide (CTS) in aqueous solution were investigated by proton NMR spectroscopy and molecular mechanics calculations. Two glucose units, A and B, of CTS are alternatively bonded by α-1, 3 and α-1, 6 linkages. The overlapped signals of protons A5, A6S, A6R, B3, B6S and B6R were resolved by spectral simulations to determine their chemical shifts and vicinal coupling constants. All vicinal coupling constants except for the A5-A6 spin system are consistent with the dihedral angles in the X-ray crystal structure. Each of protons A5, A6S, and A6R in the two units of A is equivalent with respect to the chemical shift. The vicinal coupling constants of ^3J_<5-6S> and ^3J_<5-6R> for unit A are close to the average of two rotamers that are present in crystals. The intensities of cross-peaks in the rotating frame nuclear Overhauser effect spectroscopy (ROESY) spectrum were rather well correlated with the effective distances calculated for the X-ray structure and molecular mechanics structures calculated in vacuo and water, although they are slightly better correlated with molecular mechanics structure in vacuo than with the other structures. From the changes of the chemical shifts of several CTS protons with increasing ethanol concentration, it was suggested that adsorption sites of ethanol on the plate structure of CTS are protons B2 and B4 (site B) in the concave face side and protons A1 and A2 (site A) in the convex back side. The binding constants for sites A and B are 0.0061 and 0.0176 M^<-1>, respectively. These binding constants are much smaller than a value of 4.1 M^<-1> for the ethanol-α-cyclodextrin complex.

• 社団法人日本薬学会の論文
• 2004-06-01

著者

• Hirota Shun

  Nara Institute of Science and Technology

• Hirota S

  Department Of Physical Chemistry 21st Century Coe Program Kyoto Pharmaceutical University:presto Jap

• Funasaki N

  Department Of Physical Chemistry 21st Century Coe Program Kyoto Pharmaceutical University

• Funasaki Noriaki

  Department Of Physical Chemistry Kyoto Pharmaceutical University

• Funasaki Noriaki

  Dep. Of Biophysical Chemistry Kyoto Pharmaceutical Univ.

• NEYA Saburo

  Graduate School of Pharmaceutical Sciences, Chiba University

• ISHIKAWA Seiji

  Department of Physical Chemistry, 21st Century COE Program, Kyoto Pharmaceutical University

• FUNASAKI Noriaki

  Kyoto Pharmaceutical University

• ISHIKAWA Seiji

  Kyoto Pharmaceutical University

• HIROTA Shun

  Kyoto Pharmaceutical University

• NISHIMOTO Tomoyuki

  Hayashibara Biochemical Laboratories Inc.

• NEYA Saburo

  Department of Physical Chemistry, Graduate School of Pharmaceutical Sciences, Chiba University

• Neya S

  Graduate School Of Pharmaceutical Sciences Chiba University

• Neya Saburo

  Department Of Physical Chemistry Graduate School Of Pharmaceutical Sciences Chiba University

• Neya Saburo

  Department Of Physical Chemistry Kyoto Pharmaceutical University

• Neya Saburo

  Graduate School Of Pharmaceutical Sciences Chiba University

• Neya Saburo

  Kyoto Pharmaceutical University

• Hirota Shun

  Dept Of Phys. Chem. Kyoto Pharm. Univ.:presto Jst

• Neya Saburo

  Department Of Physical Chemistry Faculty Of Pharmaceutical Sciences Chiba University

• Ishikawa S

  Department Of Physical Chemistry 21st Century Coe Program Kyoto Pharmaceutical University

• Funasaki Noriaki

  Kyoto College of Pharmacy

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