Molecular Motions of α-Cyclodextrin on a Dodecyl Chain Studied by Molecular Dynamics Simulations

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概要

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• Motions of an α-cyclodextrin (α-CD) molecule on a dodecyl chain adopting the all-trans conformation were investigated in the presence of water by molecular dynamics simulations with CVFF force fields, where the trimethylammonium group of dodecyltrimethylammonium bromide (DTAB) is protruded outside the secondary hydroxyl rim of α-CD (the secondary-in structure). The α-CD molecule shuttled rapidly on the chain without de-complexation. This rapid motion is consistent with the NMR data. The plane formed by 6 O4 atoms of α-CD is most populated between the C6 and C7 atoms of DTAB. This structure is very close to that estimated by NMR. The α-CD molecule underwent a restricted rotation in a range of 60°with regard to the plane of the dodecyl chain: this plane at the most population is middle between the two diagonal lines of the normal hexagon formed by 6 O4 atoms of α-CD. The published NMR data were reanalyzed in terms of the rotation angle, and a slightly better structure was obtained. The distortion of the α-CD cavity from the normal hexagon was decreased upon complex formation with DTAB. The deviation of the center of α-CD from the center of the dodecyl chain predicted by molecular dynamics simulations is consistent with the NMR data. The secondary-in structure is energetically more stable than the primary-in structure, as calculated by molecular mechanics with CVFF and Amber force fields. This result is consistent with the NMR data. Molecular dynamics simulations were also carried out for the primary-in structure. Some of the results are close to those of the secondary-in structure.

• 社団法人日本薬学会の論文
• 2006-04-01

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

• HIROTA Shun

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

• Funasaki Noriaki

  Department of Physical Chemsitry, Kyoto Pharmaceutical University

• 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

• 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

• Hirota Shun

  Department Of Chemistry Graduate School Of Science And Research Center For Materials Science Ngoya U

• Neya Saburo

  Department Of Physical Chemistry Faculty Of Pharmaceutical Sciences Chiba University

• Funasaki Noriaki

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

• Ishikawa S

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

• Ishikawa Seiji

  Department Of Anesthesiology And Critical Care Medicine School Of Medicine Tokyo Medical And Dental

• Funasaki Noriaki

  Department of Biophysical Chemistry, Kyoto Pharmaceutical University

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