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Insight into the Structural Deformations of Beta-Cyclodextrin Caused by Alcohol Cosolvents and Guest Molecules
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology.
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2012 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 116, no 12, 3880-3889 p.Article in journal (Refereed) Published
Abstract [en]

Beta-cyclodextrin (beta-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 beta-CD and host guest complexes of beta-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 beta-CD in different alcohol solutions. The alcohol residence time within the beta-CD cavity, solvent distribution around beta-CD, and guest-induced structural changes were analyzed. Interaction with puerarin endowed beta-CD with a more rigid structure than with daidzin and a weaker ternary complex beta-CD/puerarin/alcohol was formed with a local participation of water molecules. The retention behavior of puerarin and daidzin on a beta-CD-coupled medium was determined via chromatographic experiments and simulation results provided a structural explanation for such interactions.

Place, publisher, year, edition, pages
2012. Vol. 116, no 12, 3880-3889 p.
National Category
Cell and Molecular Biology
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URN: urn:nbn:se:uu:diva-173658DOI: 10.1021/jp300674dISI: 000302051200024OAI: oai:DiVA.org:uu-173658DiVA: diva2:524471
Available from: 2012-05-02 Created: 2012-05-02 Last updated: 2017-12-07Bibliographically approved

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van der Spoel, David

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