Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs,Journal of Materials Chemistry B

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Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs
Journal of Materials Chemistry B ( IF 6.1 ) Pub Date : 2017-08-14 00:00:00 , DOI: 10.1039/c7tb01764b
Ilknur Erucar _{1,

2,

3,

4,

5} , Seda Keskin _{5,

6,

7,

8,

9}

Affiliation

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.

中文翻译：

用于抗癌药存储和递送的金属有机骨架的计算研究

金属有机骨架（MOF）由于其较大的表面积，高的孔体积以及可调节的物理和化学特性，最近已用于生物医学应用中，例如药物存储和药物递送。在这项研究中，我们研究了MOF-74材料用于有效存储和递送两种抗癌药物分子，甲氨蝶呤（MTX）和5-氟尿嘧啶（5-FU）。我们最初将分子模拟的结果与各种MOF的MTX和5-FU吸收的可用实验数据进行了比较。由于实验和模拟之间的良好一致性，我们计算了10种具有各种物理和化学性质的MOF-74材料中的MTX和5-FU吸收量。在低逸度下，MTX与MOF的相互作用更强，MTX吸附优于5-FU，而在低逸度下，MTX的吸附更强。由于熵效应，5-FU吸附优于MTX。我们的结果表明，MOF-74材料的性能优于传统材料（如聚合物纳米颗粒和二维分层纳米材料）的MTX和5-FU存储容量。我们还首次在文献中同时考虑了单组分和混合物运输的情况，研究了药物分子在MOF中的扩散。两种药物分子均在MOF中缓慢扩散，这表明MOF-74材料是用于传递MTX和5-FU的传统多孔材料的有力替代品。这项计算研究将有助于有效地确定在实验之前用于目标药物递送应用的最有前途的MOF。我们的结果还将指导MOFs作为抗癌药物载体系统的设计和开发实验。

更新日期：2017-09-13

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