Carbon nanotubes as potential material for drug delivery—experiment and simulation

Terzyk, Artur P.; Wiśniewski, Marek; Dulska, Katarzyna; Bielicka, A; Gauden, Piotr A.; Furmaniak, Sylwester; Werengowska-Ciećwierz, Karolina

doi:10.1007/s10450-012-9449-4

Cited by 7 publications

(7 citation statements)

References 10 publications

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“…The flat curves show a weak interaction at lower temperatures and in EtOH. The observed event was well supported by the previous studies, where the probability was found to increase exponentially as a function of the distance from the two ends of the CNT after encapsulation [30]. Note that a symmetric distribution of the g(r) plot is expected if the sampling size is large enough, with a long enough simulation time.…”

Section: System Equilibrationsupporting

confidence: 88%

Molecular dynamic insight into the ethanol effect on Tretinoin drug delivery through carbon nanotubes

Ghadamgahi

Ajloo

2014

J Nanostruct Chem

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Carbon nanotubes as potential material for drug delivery can pass through cell walls, transfer, and liberate drugs in particular tissues. The goal of this article is to survey the insertion of an anticancer drug called Tretinoin into CNT (10, 7) and CNT (8, 5). All computations are surveyed by molecular dynamics simulation in various temperatures (270 and 310 K) and in water solution and ethanol co-solvent. 0.2 M ethanol is studied that is more than normal range of blood alcohol content. The molecular dynamic simulation results show that the insertion of Tretinoin into the carbon nanotube in a water solute environment could be related to the diameter of the nanotube and in the flow of the waters via hydrophilic interactions. Insertion of drug into a CNT (10, 7) is observed in the presence of water at 310 K and ethanol inhibits encapsulation. The results of structure parameters and free energy of interaction indicate that the energy of nanotube and Tretinoin decreases after the encapsulation in water, and increases in ethanol co-solvent. The results also show that by increasing initial temperature, heat capacity increases.

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Section: System Equilibrationsupporting

confidence: 88%

Molecular dynamic insight into the ethanol effect on Tretinoin drug delivery through carbon nanotubes

Ghadamgahi

Ajloo

2014

J Nanostruct Chem

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Section: Introductionmentioning

confidence: 99%

“…In our previous study it was shown, for the first time, that carbon nanotubes can be successfully applied in the drug HMDD procedure [14,15]. The first results of paracetamol, (analgesic and antipyretic drug) deposition on carbon nanotubes have been reported [14,15]. Paracetamol, existing in three polymorphic forms (Forms I-III having different stability and melting point), is a suitable model drug for evaluating the capacity of the extruded formulation for drug stability improvement [16,17].…”

Section: Introductionmentioning

confidence: 99%

Carbon materials as new nanovehicles in hot-melt drug deposition

Bielicka¹,

Wiśniewski²,

Terzyk³

et al. 2013

J. Phys.: Condens. Matter

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The application of commercially available carbon materials (nanotubes and porous carbons) for the preparation of drug delivery systems is studied. We used two types of carbon nanotubes (CNT) and two activated carbons as potential materials in so-called hot-melt drug deposition (HMDD). The materials were first studied using Raman spectroscopy. Paracetamol was chosen as a model drug. The performed thermal analysis, kinetics, and adsorption-desorption studies revealed that nanoaggregates are formed between carbon nanotubes. In contrast, in pores of activated carbon we do not observe this process and the drug adsorption phenomenon mechanism is simply the filling of small pores. The formation of nanoaggregates was confirmed by the results of GCMC (grand canonical Monte Carlo) simulations and the study of the surface area on nitrogen adsorption-desorption isotherms. The application of carbon nanotubes in HMDD offers the possibility of controlling the rate of drug delivery. Performed MTT tests of nanotubes and drug-loaded nanotubes show that the observed decrease in cell viability number is caused by the influence of the cytostatic properties of nanotubes-they inhibit the proliferation of cells. The carbon nanotubes studied in this paper are essentially nontoxic.

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“…Using the MD and QSPR techniques, the encapsulation of 20 antitumor drugs within carbon nanotubes have been studied. These drugs have been chosen according to the previous experimental and theoretical works . In this study, we have concentrated on the analyses of the optimal CNT size for 20 different drugs for which encapsulation can occur.…”

Section: Discussionmentioning

confidence: 99%

“…A new route has been opened in the encapsulation of drugs inside carbon nanotubes (CNTs) to change the CNTs’ properties . Researchers and manufacturing companies have considered the interesting properties of nanotubes and used them in several fields, such as new alternative and efficient tools for transporting therapeutic molecules . They have shown that drugs can be released by the CNTs into the target cells without damaging the healthy cells of the tissue.…”

Section: Introductionmentioning

confidence: 99%

Correlation of Drug and Carbon Nanotube Size in Encapsulation and Free Energy Calculation: A Molecular Insight

Ghadamgahi

Ajloo

2015

Bulletin Korean Chem Soc

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Spontaneous encapsulation of drugs into carbon nanotubes (CNTs) has attracted great interest because of their importance in biological and biomedical devices. In this work, the diameter dependence of 20 drugs on the carbon nanotube size was explored via molecular dynamics (MD) simulation. Negative free energy of interaction, reduced potential of mean force, reduced CNT-drug distance, and reduced number of water molecules after encapsulation confirm the encapsulation of the drug into the smallest possible size of CNT. The variations of the radius of gyration of the CNTs and drugs were compared to explore the correlation trend. One of the factors influencing the encapsulation and insertion of drug is the size of the nanotube. In addition, the linear correlation between the drug and the nanotube size was confirmed by quantitative structure-property relationship (QSPR) analysis, and the multiple linear regression (MLR) method was applied to develop the correlation model. The regression parameter provided by the MLR method was R 2 = 0.99 for prediction of the drug gyration radius. The MLR prediction confirms that the larger drug molecule prefers to locate inside a larger CNT, which agrees with MD data. It was found that there is π-π interaction between the oxygen atoms and the aromatic ring of some of the drugs and the aromatic rings of CNTs are conjugated; this helps the drug molecule to locate inside the CNT. These theoretical methods provide a simple, detailed, and alternative method to obtain optimal tube size for encapsulation.

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Carbon nanotubes as potential material for drug delivery—experiment and simulation

Cited by 7 publications

References 10 publications

Molecular dynamic insight into the ethanol effect on Tretinoin drug delivery through carbon nanotubes

Molecular dynamic insight into the ethanol effect on Tretinoin drug delivery through carbon nanotubes

Carbon materials as new nanovehicles in hot-melt drug deposition

Correlation of Drug and Carbon Nanotube Size in Encapsulation and Free Energy Calculation: A Molecular Insight

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