Molecular Simulations of Bio-compatible Metal-organic Frameworks for Drug Carrier Application†

doi:10.7503/cjcu20140652

Abstract

Abstract:

Adsorption and delivery of new haloalkane anesthetics——isoflurane by metal-organic frameworks(MOFs) as drug carriers were studied with the grand canonical Monte Carlo(GCMC) method. Five bio-compatible MOFs with metal centers of Fe, Mg or Ti were studied. Simulation results demonstrate that the loading of isoflurane increases with the pore volume of MOFs. In the atmospheric pressure(10⁵ Pa), Fe-MIL-101 has the highest loading, which is twice as the mass of itself. According to radial distribution function(RDF) and configuration snapshot analysis, the main driving forces for isoflurane loading are hydrogen bonding and metal-drug interactions. It is shown that the adsorption energies of Fe-MIL-53 and Mg-MOF-74 are constant when drug loading changes, which may lead to a long-time stable release for anesthetics, and might be suitable for long time operation or postoperative pain relief; Ti-KUMOF-1, Fe-MIL-100 and Fe-MIL-10 tend to release a large amount of drugs quickly, which may be suitable for immediate anesthesia of emergency.

Key words: Adsorption, Metal-organic framework(MOF), Molecular simulation, Drug delivery, Isoflurane

CLC Number:

O647.3

TrendMD:

QIAO Zhiwei, LI Libo, ZHOU Jian. Molecular Simulations of Bio-compatible Metal-organic Frameworks for Drug Carrier Application^†[J]. Chem. J. Chinese Universities, 2014, 35(12): 2638.

Figures/Tables 10

Table 1 Pore structures of five MOF materials

No.	MOF	Surface area/(m²·g^-1)	Pore volume/(cm³·g^-1)	Helium void fraction(%)
1	Ti-KUMOF-1^[21]	3347	1.68	87.1
2	Fe-MIL-53^[22]	432	0.49	58.9
3	Mg-MOF-74^[23]	1657	0.71	74.2
4	Fe-MIL-100^[24]	2112	1.03	71.2
5	Fe-MIL-101^[25]	3780	1.96	81.2

Table 2 Lennard-Jones parameters for studied MOFs

Atom	σ/nm	(ε/k_B)/K
C	0.347	47.86
O	0.303	48.16
H	0.285	7.65
N	0.326	38.98
Mg	0.269	55.86
Fe	0.259	6.54
Ti	0.318	8.55
F	0.336	25.15
Cl	0.395	114.19

Table 3 Lennard-Jones parameters and partial charges for isoflurane

Atom	σ/nm	(ε/k_B)/K	Charge/e
C1	0.390	41.0	-0.02
C2	0.390	41.0	0.63
C3	0.390	41.0	0.48
Cl1	0.352	142.6	-0.08
H1	0.331	15.3	0.17
H2	0.331	15.3	0.10
F1	0.299	25.2	-0.16
F2	0.299	25.2	-0.18
O1	0.305	79.0	-0.44

Fig.1 Model of isoflurane

Fig.2 Comparison of isotherms of ibuprofen in three MOFs

Fig.3 Isotherms of the isoflurane in five MOFs a. Fe-MIL-53; b. Mg-MOF-74; c. Fe-MIL-100;d. Fe-MIL-101; e. Ti-KUMOF-1.

Table 4 Comparison of isoflurane loadings in the atmospheric pressure(105 Pa) and pore volumes of MOFs

MOF	Pore volume/(cm³·g^-1)	Loading/(mg·g^-1)	MOF	Pore volume/(cm³·g^-1)	Loading/(mg·g^-1)
Fe-MIL-53	0.69	539	Ti-KUMOF-1	1.57	1481
Mg-MOF-74	0.77	848	Fe-MIL-101	1.62	2085
Fe-MIL-100	1.01	1268

Fig.4 Radial distribution functions(RDFs) of isoflurane in five MOFs (A) Fe-MIL-53; (B) Mg-MOF-74; (C) Ti-KUMOF-1; (D) Fe-MIL-100; (E) Fe-MIL-101.

Fig.5 Snapshots of isoflurane adsorbed in five MOFs (A) Fe-MIL-53; (B) Mg-MOF-74; (C) Ti-KUMOF-1; (D) Fe-MIL-100; (E) Fe-MIL-101.

Fig.6 Isosteric heats of isoflurane in five MOFs (A) Fe-MIL-53; (B) Mg-MOF-74; (C) Ti-KUMOF-1; (D) Fe-MIL-100; (E) Fe-MIL-101. a. Total; b. A-H; c. A-A. A-H: Adsorbate-host; A-A: adsorbate-adsorbate. In this case, adsorbate refers to drug molecules, and host to MOFs.

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