化学的解析と分子モデリングによるコエンザイムQ10の�??γ-シクロデキストリン包接体の構造に関する研究

Chem-Bio Informatics Journal

寺尾 啓二¹  上梶 友記子²  河合 聡人³  中田 大介¹  宮本 �?�?³  樋口 成定³  谷本 敏子²  �? 有希²  福見 宏¹ 

[1] 株式会社シクロケム;武庫川女子大薬学部;崇城大学薬学部

关键词: Coenzyme Q10;    コエンザイムQ10;    γ-cyclodextrin;    γ-シクロデキストリン;    inclusion complex;    包接体;    NMR;    DSC;    molecular mechanics;    分子力学;    molecular dynamics simulation;    分子動力学シミュレーション;   

DOI  :  10.1273/cbij.9.1

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

References(15)Cited-By(5)The stability, dispersibility and oral bioavailability of coenzyme Q10 (CoQ10) are known to be improved upon complexing CoQ10 with g-cyclodextrin (γ-CD). However, the details of the three-dimensional structure of the γ-CD/CoQ10 complex are not well understood. Therefore, the molecular composition and three-dimensional structure of the complex were investigated using chemical analyses and molecular modeling. The molecular ratio of γ-CD and CoQ10 in the complex was investigated by NMR as well as by HPLC to determine the γ-CD/CoQ10 ratio of 2.5. DSC analysis of the γ-CD/CoQ10 complex indicated formation of the inclusion complex. Three different complex models (γ-CDx2+CoQ10; γ-CDx3+CoQ10; γ-CDx5+CoQ10x2) that correspond to the derived γ-CD/CoQ10 ratio were also constructed and then molecular mechanics and dynamics calculations were carried out to provide several possible complex structures. Based on the complex structures thus obtained, structural and energetic features of the complexes were examined

【 授权许可】

Unknown