Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery

Kotzabasaki, Marianna; Galdadas, Ioannis; Tylianakis, Emmanuel; Klontzas, Emmanuel; Cournia, Zoe; Froudakis, George E.

doi:10.1039/c7tb00220c

Cited by 54 publications

(25 citation statements)

References 35 publications

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“…Gas diffusion [118] and absorption [119] in MOF are investigated for further understanding of MOF structures. Multiscale simulations also reveal MOF as a potent drug carrier for gemcitabine delivery [120]. The understanding of breathing mechanism in redox-switchable breathing MOFs can facilitate the new design of stimuli-responsive MOFs [121].…”

Section: Nanocompositesmentioning

confidence: 97%

Nanoengineering in biomedicine: Current development and future perspectives

Jian

Hui

Lau

2020

Nanotechnology Reviews

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Recent advances in biomedicine largely rely on the development in nanoengineering. As the access to unique properties in biomaterials is not readily available from traditional techniques, the nanoengineering becomes an effective approach for research and development, by which the performance as well as the functionalities of biomaterials has been greatly improved and enriched. This review focuses on the main materials used in biomedicine, including metallic materials, polymers, and nanocomposites, as well as the major applications of nanoengineering in developing biomedical treatments and techniques. Research that provides an in-depth understanding of material properties and efficient enhancement of material performance using molecular dynamics simulations from the nanoengineering perspective are discussed. The advanced techniques which facilitate nanoengineering in biomedical applications are also presented to inspire further improvement in the future. Furthermore, the potential challenges of nanoengineering in biomedicine are evaluated by summarizing concerned issues and possible solutions.

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Section: Nanocompositesmentioning

confidence: 97%

Nanoengineering in biomedicine: Current development and future perspectives

Jian

Hui

Lau

2020

Nanotechnology Reviews

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“…By selecting MOF-74 as a carrier of two anti-cancer drugs, including methotrexate (MTX) and 5-fluorouracil (5-FU) (as shown in Figure 8), they found stronger interactions and a tighter adsorption between MTX and MOF-74 at a lower fugacity, whereas at higher ones 5-FU showed a better adsorption due to higher entropic effects. IRMOF-74-III was considered by Kotzabasaki et al as a potent storage for Gemcitabine (GEM) delivery [82]. Using molecular dynamics simulation, they reported a slow diffusion of GEM inside the IRMOF-74-III, demonstrating a controlled drug release as a crucial factor for drug delivery applications.…”

Section: Drug Storage and Drug Deliverymentioning

confidence: 99%

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Mashhadzadeh

Taghizadeh

et al. 2020

J. Compos. Sci.

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As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs) have entered into a large variety of industrial applications in recent years. As a result of their specific structure, that includes metal ions and organic linkers, MOFs have remarkable and tunable properties, such as a high specific surface area, excellent storage capacity, and surface modification possibility, making them appropriate for many industries like sensors, pharmacies, water treatment, energy storage, and ion transportation. Although the volume of experimental research on the properties and performance of MOFs has multiplied over a short period of time, exploring these structures from a theoretical perspective such as via molecular dynamics simulation (MD) requires a more in-depth focus. The ability to identify and demonstrate molecular interactions between MOFs and host materials in which they are incorporates is of prime importance in developing next generations of these hybrid structures. Therefore, in the present article, we have presented a brief overview of the different MOFs’ properties and applications from the most recent MD-based studies and have provided a perspective on the future developments of MOFs from the MD viewpoint.

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“…The system was chosen as an efficient inhibitor of ovarian cancer cell proliferation from in vitro tests and in vivo model. 38 Grand Canonical Monte Carlo simulation (GCMC) 39 has been widely used in the theoretical study of adsorption on MOF systems. 40 In this context, the RASPA program 41 has been gaining prominence for having the GenericMOF force eld, which is highly indicated to treat these structures.…”

Section: Introductionmentioning

confidence: 99%

Theoretical evaluation of the performance of IRMOFs and M-MOF-74 in the formation of 5-fluorouracil@MOF

Rodrigues

Martins

2021

RSC Adv.

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Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery

Abstract: Kotzabasaki et al. use a multiscale computational approach to investigate the microscopic behaviour of gemcitabine stored in (OH)-IRMOF-74-III. The principles can be exploited for nano-carrier screening purposes prior to experimental investigation.

Cited by 54 publications

References 35 publications

Nanoengineering in biomedicine: Current development and future perspectives

Nanoengineering in biomedicine: Current development and future perspectives

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Theoretical evaluation of the performance of IRMOFs and M-MOF-74 in the formation of 5-fluorouracil@MOF

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