Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs

Name: Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs
Author: Fındıkçı, İlknur Eruçar, Keskin, S.

İsim	Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs
Yazar	Fındıkçı, İlknur Eruçar, Keskin, S.
Basım Tarihi:	2017-08-14
Basım Yeri	- Royal Society of Chemistry
Konu	Methotrexate, Carriers, Release, Simulations, Combination, Doxorubicin, Plga
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	2050-7518
Kayıt Numarası	ccdfe204-50e1-47e5-97f8-390dcd757978
Lokasyon	Natural and Mathematical Sciences
Tarih	2017-08-14
Notlar	Due to copyright restrictions, the access to the full text of this article is only available via subscription.
Örnek Metin	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

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Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs

Yazar Fındıkçı, İlknur Eruçar, Keskin, S.

Basım Tarihi 2017-08-14

Basım Yeri - Royal Society of Chemistry

Konu Methotrexate, Carriers, Release, Simulations, Combination, Doxorubicin, Plga

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 2050-7518

Kayıt Numarası ccdfe204-50e1-47e5-97f8-390dcd757978

Lokasyon Natural and Mathematical Sciences

Tarih 2017-08-14

Notlar Due to copyright restrictions, the access to the full text of this article is only available via subscription.

Örnek Metin 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