Author
Fındıkçı, İlknur Eruçar, Keskin, S.
Publication Date
2017-08-14
Publication Place
-
Royal Society of Chemistry
Subject
Methotrexate, Carriers, Release, Simulations, Combination, Doxorubicin, Plga
Type
Periodical
Language
English
Digital
Yes
Manuscript
No
Library
Özyeğin University
Library Asset ID
2050-7518
Record ID
ccdfe204-50e1-47e5-97f8-390dcd757978
Library Location
Natural and Mathematical Sciences
Date
2017-08-14
Notes
Due to copyright restrictions, the access to the full text of this article is only available via subscription.
Sample Text
Metal organic frameworks (MOFs) have been recently used in biomedical applications such as drug storage and drug delivery due to their large surface areas, high pore volumes, and tunable physical and chemical characteristics. In this study, we investigated MOF-74 materials for efficient storage and delivery of two anticancer drug molecules, methotrexate (MTX) and 5-fluorouracil (5-FU). We initially compared the results of our molecular simulations with the available experimental data for the MTX and 5-FU uptakes of various MOFs. Motivated by the good agreement between experiments and simulations, we computed MTX and 5-FU uptakes in 10 different MOF-74 materials having various physical and chemical properties. At low fugacity, MTX adsorption is favored over 5-FU since MTX has stronger interactions with the MOFs whereas at high fugacity, 5-FU adsorption is favored over MTX due to the entropic effects. Our results showed that MOF-74 materials outperform the MTX and 5-FU storage capacities of traditional materials such as polymeric nanoparticles and two dimensional layered nanomaterials. We also examined the diffusion of drug molecules in MOFs considering both single-component and mixture transport for the first time in the literature. Both drug molecules diffuse slowly in MOFs suggesting that MOF-74 materials are strong alternatives to traditional porous materials for delivery of MTX and 5-FU. This computational study will be useful to effectively identify the most promising MOFs for target drug delivery applications prior to experiments. Our results will also guide the experiments for the design and development of MOFs as anticancer drug carrier systems.
DOI
10.1039/C7TB01764B
Cilt
5
