Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation

In the last two decades, metal−organic frameworks (MOFs) have attracted overwhelming attention. With readily tunable structures and functionalities, MOFs offer an unprecedentedly vast degree of design flexibility from enormous number of inorganic and organic building blocks or via postsynthetic modification to produce functional nanoporous materials. A large extent of experimental and computational studies of MOFs have been focused on gas phase applications, particularly the storage of low‐carbon footprint energy carriers and the separation of CO2‐containing gas mixtures. With progressive success in the synthesis of water‐ and solvent‐resistant MOFs over the past several years, the increasingly active exploration of MOFs has been witnessed for widespread liquid phase applications such as liquid fuel purification, aromatics separation, water treatment, solvent recovery, chemical sensing, chiral separation, drug delivery, biomolecule encapsulation and separation. At this juncture, the recent experimental and computational studies are summarized herein for these multifaceted liquid phase applications to demonstrate the rapid advance in this burgeoning field. The challenges and opportunities moving from laboratory scale towards practical applications are discussed.

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“…The simulation study suggests that the applied electric field could act as a trigger on drug liberation in a porous nanomaterial. [ 477 ]…”

Section: Pharmaceutical Sectormentioning

confidence: 99%

“…The simulation study suggests that the applied electric field could act as a trigger on drug liberation in a porous nanomaterial. [477] To be useful in drug delivery, MOFs should be biocompatible, biodegradable, and non-toxic. In this regard, iron-based MILs and MOFs with biomolecular building blocks have been tested extensively.…”

Section: -Mercaptopurinementioning

confidence: 99%

Metal−Organic Frameworks for Liquid Phase Applications

Nalaparaju

Jiang

2021

Advanced Science

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“…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. In another MD-based article, Shahabi and Raissi investigated the drug delivery performance of peptide-based MOFs (MPF) for 6-mercaptopurine (6-MP) as a function of an external electric field [83]. They showed that the drug molecules had stronger interactions with MPF at lower electric field intensities when compared to higher ones, so applying the electric field (EF) did not affect the drug storage efficiency positively.…”

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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“…However, their quality problems (i.e., the inability to tune the pore diameters and difficult production), carrier-related toxicity, and poor drug loading capacity issues have restricted their clinical utilization [1][2][3] . Nevertheless, the research interest has shifted to focus on the design and fabrication of novel drug-delivery vehicles [4][5][6][7][8][9] . Among the different ring-shaped macrocycles, those with non-deformable cavities and rigid backbones are of particular interest.…”

Section: Introductionmentioning

confidence: 99%

Emerging Trends in Nanotechnology-based Delivery Approaches: Hexakis (m-PE) Macrocycles as a Novel Therapeutics

Pasban¹,

Raissi²

2021

Preprint

Self Cite

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Hexakis (m-phenylene ethynylene) (m-PE) macrocycles, with aromatic backbones and multiple hydrogen-bonding side chains, had a very high propensity to self-assemble via H-bond and π-π stacking interactions to form nanotubular structures with defined inner pores. Such stacking of rigid macrocycles is leading to novel applications that enable the researchers to explored mass transport in the sub-nanometer scale. Herein, we performed density functional theory (DFT) calculations to examine the drug delivery performance of the hexakis dimer as a novel carrier for doxorubicin (DOX) agent in the chloroform and water solvents. Based on the DFT results, it is found that the adsorption of DOX on the carrier surface is typically physisorption with the adsorption strength values of -115.14 and -83.37 kJ/mol in outside and inside complexes, respectively, and so that the essence of the drug remains intact. The negative values of the binding energies for all complexes indicate the stability of the drug molecule inside and outside the carrier's cavities. The energy decomposition analysis (EDA) has also been performed and shown that the dispersion interaction has an essential role in stabilizing the drug-hexakis dimer complexes. To further explore the electronic properties of dox, the partial density of states (PDOS and TDOS) are calculated. The atom in molecules (AIM) and Becke surface (BS) methods are also analyzed to provide an inside view of the nature and strength of the H-bonding interactions in complexes. The obtained results indicate that in all studied complexes, H-bond formation is the driving force in the stabilization of these structures, and also chloroform solvent is more favorable than the water solution. Overall, our findings offer insightful information on the efficient utilization of hexakis dimer as drug delivery systems to deliver anti-cancer drugs.

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Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation

Cited by 11 publications

References 37 publications

Metal−Organic Frameworks for Liquid Phase Applications

Metal−Organic Frameworks for Liquid Phase Applications

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

Emerging Trends in Nanotechnology-based Delivery Approaches: Hexakis (m-PE) Macrocycles as a Novel Therapeutics

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