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- W2041567327 abstract "Beta-cyclodextrin (β-CD) is an ideal candidate for a host molecule, and it is used as such in drug delivery and separation technology. The structural behavior of free β-CD and host–guest complexes of β-CD with two isoflavonoid isomers (puerarin and daidzin) in aqueous alcohol solutions, covering methanol, ethanol, 2-propanol, and 1-propanol, was investigated through molecular dynamics (MD) simulations. The MD results highlighted aspects of the structural flexibility and rigidity of β-CD in different alcohol solutions. The alcohol residence time within the β-CD cavity, solvent distribution around β-CD, and guest-induced structural changes were analyzed. Interaction with puerarin endowed β-CD with a more rigid structure than with daidzin and a weaker ternary complex β-CD/puerarin/alcohol was formed with a local participation of water molecules. The retention behavior of puerarin and daidzin on a β-CD-coupled medium was determined via chromatographic experiments and simulation results provided a structural explanation for such interactions." @default.
- W2041567327 created "2016-06-24" @default.
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- W2041567327 date "2012-03-14" @default.
- W2041567327 modified "2023-10-16" @default.
- W2041567327 title "Insight into the Structural Deformations of Beta-Cyclodextrin Caused by Alcohol Cosolvents and Guest Molecules" @default.
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- W2041567327 doi "https://doi.org/10.1021/jp300674d" @default.
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