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

Jian Qiang Liu, Xue-Feng Li, Chu-Ying Gu, Julio Cosme Santos da Silva, Amanda Lima Barros, Severino Alves-Jr, Bao-Hong Li, Fei Ren, Stuart Robert Batten, Thereza A Soares

Research output: Contribution to journalArticleResearchpeer-review

42 Citations (Scopus)

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
Original languageEnglish
Pages (from-to)19370-19382
Number of pages13
JournalDalton Transactions
Volume44
Issue number44
DOIs
Publication statusPublished - 2015

Cite this

Liu, J. Q., Li, X-F., Gu, C-Y., da Silva, J. C. S., Barros, A. L., Alves-Jr, S., ... Soares, T. A. (2015). A combined experimental and computational study of novel nanocage-based metal-organic frameworks for drug delivery. Dalton Transactions, 44(44), 19370-19382. https://doi.org/10.1039/c5dt02171e
Liu, Jian Qiang ; Li, Xue-Feng ; Gu, Chu-Ying ; da Silva, Julio Cosme Santos ; Barros, Amanda Lima ; Alves-Jr, Severino ; Li, Bao-Hong ; Ren, Fei ; Batten, Stuart Robert ; Soares, Thereza A. / A combined experimental and computational study of novel nanocage-based metal-organic frameworks for drug delivery. In: Dalton Transactions. 2015 ; Vol. 44, No. 44. pp. 19370-19382.
@article{e5083969be184a0e9adf174f82e1e453,
title = "A combined experimental and computational study of novel nanocage-based metal-organic frameworks for drug delivery",
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",
author = "Liu, {Jian Qiang} and Xue-Feng Li and Chu-Ying Gu and {da Silva}, {Julio Cosme Santos} and Barros, {Amanda Lima} and Severino Alves-Jr and Bao-Hong Li and Fei Ren and Batten, {Stuart Robert} and Soares, {Thereza A}",
year = "2015",
doi = "10.1039/c5dt02171e",
language = "English",
volume = "44",
pages = "19370--19382",
journal = "Journal of the Chemical Society. Dalton Transactions",
issn = "1477-9226",
publisher = "The Royal Society of Chemistry",
number = "44",

}

Liu, JQ, Li, X-F, Gu, C-Y, da Silva, JCS, Barros, AL, Alves-Jr, S, Li, B-H, Ren, F, Batten, SR & Soares, TA 2015, 'A combined experimental and computational study of novel nanocage-based metal-organic frameworks for drug delivery', Dalton Transactions, vol. 44, no. 44, pp. 19370-19382. https://doi.org/10.1039/c5dt02171e

A combined experimental and computational study of novel nanocage-based metal-organic frameworks for drug delivery. / Liu, Jian Qiang; Li, Xue-Feng; Gu, Chu-Ying; da Silva, Julio Cosme Santos; Barros, Amanda Lima; Alves-Jr, Severino; Li, Bao-Hong; Ren, Fei; Batten, Stuart Robert; Soares, Thereza A.

In: Dalton Transactions, Vol. 44, No. 44, 2015, p. 19370-19382.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - A combined experimental and computational study of novel nanocage-based metal-organic frameworks for drug delivery

AU - Liu, Jian Qiang

AU - Li, Xue-Feng

AU - Gu, Chu-Ying

AU - da Silva, Julio Cosme Santos

AU - Barros, Amanda Lima

AU - Alves-Jr, Severino

AU - Li, Bao-Hong

AU - Ren, Fei

AU - Batten, Stuart Robert

AU - Soares, Thereza A

PY - 2015

Y1 - 2015

N2 - 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

AB - 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

UR - http://pubs.rsc.org.ezproxy.lib.monash.edu.au/en/content/articlepdf/2015/dt/c5dt02171e

U2 - 10.1039/c5dt02171e

DO - 10.1039/c5dt02171e

M3 - Article

VL - 44

SP - 19370

EP - 19382

JO - Journal of the Chemical Society. Dalton Transactions

JF - Journal of the Chemical Society. Dalton Transactions

SN - 1477-9226

IS - 44

ER -