A model for the shuttle motions of puerarin and daidzin inside the cavity of beta-cyclodextrin in aqueous acetic acid: insights from molecular dynamics simulations

作者：Zhang, Haiyang; Feng, Wei; Li, Cong; Lv, Yongqin; Tan, Tianwei^*

来源：Journal of Molecular Modeling, 2012, 18(1): 221-227.

DOI：10.1007/s00894-011-1036-1

• Molecular dynamics
• beta-cyclodextrin
• Pueraria flavones
• Complex
• Acetic acid

Acetic acid acts as one component of the mobile phase to influence separation of puerarin from daidzin when using beta-cyclodextrin-substituted media. In this work considering an explicit acetic acid solution, host-guest complexes of beta-cyclodextrin (beta-CD) with puerarin and daidzin were investigated by molecular dynamics simulations. Computational results indicate different shuttle motions of puerarin and daidzin inside the cavity of beta-CD. A model detailing the shuttle motion was constructed, and the relationships between shuttle depth and guest rotation angles, hydrogen bonds, and host-guest interaction energies were analyzed. The results can be used to explain the chromatographic retention mechanisms of puerarin and daidzin with beta-CD, and to explore the complexity of host-guest interactions involving beta-CD.

• 出版日期2012-1
• 单位北京化工大学