• Login
    View Item 
    •   NI4OS Repository Home
    • VI-SEEM Life Sciences
    • MD Simulations
    • View Item
    •   NI4OS Repository Home
    • VI-SEEM Life Sciences
    • MD Simulations
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Metal-Organic Frameworks as drug delivery systems: The case of IRMOF-74-III and gemcitabine studied by MD simulations

    Thumbnail
    View/Open
    IRMOF-74-III.tar (50.69Gb)
    Date
    2017-04-27
    Author
    Cournia, Zoe
    Galdadas, Ioannis
    Metadata
    Show full item record
    Abstract
    A multiscale computational study is reported that investigates the microscopic behavior of the anti-cancer drug gemcitabine (GEM) stored in metal organic frameworks IRMOF-74-III and the functionalized OH-IRMOF-74-III. Accurate Quantum Mechanics calculations indicate that the GEM-MOF interaction energy in both host structures is suitable for drug adsorption and delivery with a slow release. Based on Grand-Canonical Monte Carlo simulations, the predicted maximum loading of GEM is three-fold greater than in lipid-coated mesoporous silica nanoparticles and similar to liposome nanocarriers. Finally, Molecular Dynamics simulations reveal slow diffusion of GEM inside the pores of both hosts, which is crucial for the controlled release of GEM. This work unravels the energetics and dynamics of GEM in MOFs and highlights the ability of the biocompatible (OH)-IRMOF-74-III to be used as a promising nano encapsulator for GEM delivery.
    URI
    http://hdl.handle.net/21.15102/VISEEM-116
    Collections
    • MD Simulations

    DSpace software copyright © 2002-2015  DuraSpace
    Contact Us | Send Feedback | Privacy Policy | Terms of Use | Cookie Policy
    Theme by 
    @mire NV
     

     

    Browse

    All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

    My Account

    LoginRegister

    DSpace software copyright © 2002-2015  DuraSpace
    Contact Us | Send Feedback | Privacy Policy | Terms of Use | Cookie Policy
    Theme by 
    @mire NV