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Issue 44, 2015
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A combined experimental and computational study of novel nanocage-based metal–organic frameworks for drug delivery

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Abstract

Three new metal organic frameworks (MOFs) with chemical formulae [(CH3)2NH2] [Sm3(L1)2(HCOO)2(DMF)2(H2O)]·2DMF·18H2O (1), [Cu2(L2)(H2O)2]·2.22DMA (2) and [Zn2(L1)(DMA)]·1.75DMA were synthesized and structurally characterized. 1 and 2 show a classical NbO-like topology and have two types of interconnected cages. 3 exhibits an uncommon zzz topology and has two types of interconnected cages. These MOFs can adsorb large amounts of the drug 5-fluorouracil (5-FU) and release it in a progressive way. 5-FU was incorporated into desolvated 1, 2 and 3 with loadings of 0.40, 0.42, and 0.45 g g−1, respectively. The drug release rates were 72%, 96% and 79% of the drug after 96 hours in 1, 120 hours in 2 and 96 hours in 3, respectively. Grand Canonical Monte Carlo (GCMC) simulations were performed to investigate the molecular interactions during 5-FU adsorption to the three novel materials. The GCMC simulations reproduced the experimental trend with respect to the drug loading capacity of each material. They also provided a structural description of drug packing within the frameworks, helping to explain the load capacity and controlled release characteristics of the materials. 5-FU binding preferences to 1, 2 and 3 reflect the diversity in pore types, chemistry and sizes. The calculated drug load is more related to the molecular properties of accessible volume Vacc than to the pore size.

Graphical abstract: A combined experimental and computational study of novel nanocage-based metal–organic frameworks for drug delivery

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Supplementary files

Article information


Submitted
08 Jun 2015
Accepted
07 Oct 2015
First published
09 Oct 2015

Dalton Trans., 2015,44, 19370-19382
Article type
Paper
Author version available

A combined experimental and computational study of novel nanocage-based metal–organic frameworks for drug delivery

J. Liu, X. Li, C. Gu, J. C. S. da Silva, A. L. Barros, S. Alves-Jr, B. Li, F. Ren, S. R. Batten and T. A. Soares, Dalton Trans., 2015, 44, 19370
DOI: 10.1039/C5DT02171E

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