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- W2034114902 abstract "Puerarin and daidzin, two major isoflavonoids of Radix puerariae, are widely adopted in traditional Chinese medicine. Foundational aspects related to separating the two compounds are essential to develop a more economical purification process. Inclusion models of the two compounds with β-cyclodextrin (β-CD) have been investigated by molecular dynamics simulation. Computational results reveal that both puerarin and daidzin can induce a conformational change of β-CD, which is compressed in one direction and stretched in the other. The effect of solvent and media on the conformational change of β-CD and the movement of guest molecules inside the cavity has been investigated. Furthermore, hydrogen bonding interactions have been analyzed, and the results have been utilized for the explanation of separating puerarin from daidzin." @default.
- W2034114902 created "2016-06-24" @default.
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- W2034114902 date "2010-03-18" @default.
- W2034114902 modified "2023-10-01" @default.
- W2034114902 title "Investigation of the Inclusions of Puerarin and Daidzin with β-Cyclodextrin by Molecular Dynamics Simulation" @default.
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- W2034114902 doi "https://doi.org/10.1021/jp907488j" @default.
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