Jump to main content
Jump to site search

Issue 18, 2017
Previous Article Next Article

Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery

Author affiliations

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.

Graphical abstract: Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 20 Jan 2017, accepted on 10 Apr 2017 and first published on 10 Apr 2017


Article type: Communication
DOI: 10.1039/C7TB00220C
Citation: J. Mater. Chem. B, 2017,5, 3277-3282
  •   Request permissions

    Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery

    M. Kotzabasaki, I. Galdadas, E. Tylianakis, E. Klontzas, Z. Cournia and G. E. Froudakis, J. Mater. Chem. B, 2017, 5, 3277
    DOI: 10.1039/C7TB00220C

Search articles by author