title: A model for the shuttle motions of puerarin and daidzin inside the cavity of β-cyclodextrin in aqueous acetic acid: insights from molecular dynamics simulations.
abstract: Acetic acid acts as one component of the mobile phase to influence separation of puerarin from daidzin when using β-cyclodextrin-substituted media. In this work considering an explicit acetic acid solution, host-guest complexes of β-cyclodextrin (β-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 β-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 β-CD, and to explore the complexity of host-guest interactions involving β-CD.
authors.affiliation: Beijing Key Laboratory of Bioprocess, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing, China.
authors.forename: Haiyang
authors.initials: H
authors.lastname: Zhang
authors.forename: Wei
authors.initials: W
authors.lastname: Feng
authors.forename: Cong
authors.initials: C
authors.lastname: Li
authors.forename: Yongqin
authors.initials: Y
authors.lastname: Lv
authors.forename: Tianwei
authors.initials: T
authors.lastname: Tan
mesh_terms: D019342:Acetic Acid / Q000737:chemistry*; D002845:Chromatography / Q000379:methods; D007529:Isoflavones / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D047392:beta-Cyclodextrins / Q000737:chemistry*
chemical_list: D007529:Isoflavones; D047392:beta-Cyclodextrins; C013908:daidzin; C031215:betadex; D019342:Acetic Acid; C033607:puerarin