Authors: Haiyang Zhang Wei Feng Cong Li Yongqin Lv Tianwei Tan
Publish Date: 2011/04/27
Volume: 18, Issue: 1, Pages: 221-227
Abstract
Acetic acid acts as one component of the mobile phase to influence separation of puerarin from daidzin when using βcyclodextrinsubstituted media In this work considering an explicit acetic acid solution hostguest complexes of βcyclodextrin βCD with puerarin and daidzin were investigated by molecular dynamics simulations Computational results indicate different shuttle motions of puerarin and daidzin inside the cavity of βCD A model detailing the shuttle motion was constructed and the relationships between shuttle depth and guest rotation angles hydrogen bonds and hostguest interaction energies were analyzed The results can be used to explain the chromatographic retention mechanisms of puerarin and daidzin with βCD and to explore the complexity of hostguest interactions involving βCDThis research was supported by the National Natural Science Foundation of China 20876011 863 program 2006AA02Z245 2007AA100404 973 program 2007CB714304 Beijing Municipal Science Technology Commission Z09010300840901 and special funds of cooperation project of Beijing Municipal Education Commission
Keywords: