Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin with a Lipid Bilayer

doi:10.1021/acs.jcim.5b00152

Paper

Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin with a Lipid Bilayer

Published Sep 1, 2015 · W. Khuntawee, P. Wolschann, T. Rungrotmongkol

Journal of chemical information and modeling

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60

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1

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Abstract

Beta cyclodextrin (βCD) is well-known as a potent drug carrier improving drug solubility, stability, and bioavailability. The water layer adjacent to the membrane surface and lipophilic domain itself are a controlling barrier for drug transport. However, the molecular details of the interaction between βCD and the lipid membrane has not yet been clearly explained. Here, molecular dynamics simulations were performed to visualize the interaction process of the βCD molecule with the lipid bilayer for six microseconds in total. Our results show that βCD passively diffuses into the lipid bilayer by pointing its open secondary rim toward the lipid polar groups and then remains at the phosphate and glycerol-ester groups with hydrogen bond formation. The information obtained from this study may suggest that the association of βCD at the cellular membrane plays an important role for the transfer of drug and the extraction of cholesterol.

Rigorous Journal

Study Snapshot

Beta cyclodextrin (CD) effectively interacts with lipid membranes, improving drug solubility, stability, and bioavailability, potentially playing a crucial role in drug transfer and cholesterol extraction.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Paper

Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin with a Lipid Bilayer

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References

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Citations

An enantioselective study of β‐cyclodextrin and ionic liquid‐β‐cyclodextrin towards propranolol enantiomers by molecular dynamic simulations

Ionic-liquid-modified-cyclodextrin (CD-IL) improves the enantioselectivity of cyclodextrin towards propranolol enantiomers, with the most stable complex occurring between (S)CD-IL and (S

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Cyclodextrins, both natural and modified, can enhance the stability, bioavailability, and water solubility of 7-O-methyl-aromadendrin, a natural compound with antioxidant, anti-inflammatory, and antimicrobial properties.

Synthesis of Neomycin Inclusion Complex and Improving Its Physicochemical properties

Neomycin inclusion complex with -cyclodextrin improves morphology, crystallinity, and optical properties of the drug.

Host–guest interactions of Crizotinib with natural and modified cyclodextrins: a combined molecular docking and molecular dynamics simulation approaches

Crizotinib forms stable inclusion complexes with all natural and modified cyclodextrins, potentially improving the bioavailability of the drug.

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-cyclodextrin is the best host for capturing adamantane guests, forming thermoreversible hydrogels in aqueous media, with potential applications in efficient drug delivery systems.