Oleuropein interactions with inner and outer surface of different types of carbon nanotubes: Insights from molecular dynamic simulation

Ghasemi-Kooch, Majid; Dehestani, Maryam; Housaindokht, Mohammad Reza; Bozorgmehr, Mohammad Reza

doi:10.1016/j.molliq.2017.06.020

Cited by 7 publications

(2 citation statements)

References 25 publications

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“…To the best of our knowledge, this is the first time that oxMWCNTs have been functionalized with HT. The precursor molecule of HT, oleuropein, has successfully been absorbed in two positions (inside and outside) of different types of SWCNTs, with the inner position providing a stronger interaction with oleuropein [ 48 ]. However, no biological assays were performed.…”

Section: Discussionmentioning

confidence: 99%

Oxidized-Multiwalled Carbon Nanotubes as Non-Toxic Nanocarriers for Hydroxytyrosol Delivery in Cells

et al. 2023

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Carbon nanotubes (CNTs) possess excellent physicochemical and structural properties alongside their nano dimensions, constituting a medical platform for the delivery of different therapeutic molecules and drug systems. Hydroxytyrosol (HT) is a molecule with potent antioxidant properties that, however, is rapidly metabolized in the organism. HT immobilized on functionalized CNTs could improve its oral absorption and protect it against rapid degradation and elimination. This study investigated the effects of cellular oxidized multiwall carbon nanotubes (oxMWCNTs) as biocompatible carriers of HT. The oxidation of MWCNTs via H2SO4 and HNO3 has a double effect since it leads to increased hydrophilicity, while the introduced oxygen functionalities can contribute to the delivery of the drug. The in vitro effects of HT, oxMWCNTS, and oxMWCNTS functionalized with HT (oxMWCNTS_HT) were studied against two different cell lines (NIH/3T3 and Tg/Tg). We evaluated the toxicity (MTT and clonogenic assay), cell cycle arrest, and reactive oxygen species (ROS) formation. Both cell lines coped with oxMWCNTs even at high doses. oxMWCNTS_HT acted as pro-oxidants in Tg/Tg cells and as antioxidants in NIH/3T3 cells. These findings suggest that oxMWCNTs could evolve into a promising nanocarrier suitable for targeted drug delivery in the future.

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Section: Discussionmentioning

confidence: 99%

Oxidized-Multiwalled Carbon Nanotubes as Non-Toxic Nanocarriers for Hydroxytyrosol Delivery in Cells

et al. 2023

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“…Molecular dynamics (MD) simulation presents one of the powerful and accurate methods to investigate the interactions of CNTs with drug molecules. Recently, the interaction of CNTs with oleuropein and photosynthetic pigments molecules has been studied using MD simulations …”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Paracetamol Drug Adsorption on Boron Nitride Nanotube: Effects of Temperature, Nanotube Length, Diameter, and Chirality

Iranmanesh‐Zarandy

Dehestani

2019

ChemistrySelect

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The medicalapplications such as nanomedicine and drug delivery are one of the main advantages of the boron nitride nanotube (BNNT). It is important to investigate adsorption behavior of drug molecules on nanotube for progress of drug delivery in nanoscale. The aim of this study is to investigate the adsorption of 40 paracetamol molecules on single‐walled BNNTs with increment in the diameter and the length from 5.63 to 13.96 Å and from 2.2 to 6.3 nm, respectively in an aqueous solution using molecular dynamics (MD) simulation. Also the effect of temperature on adsorption is investigated. Finally, the dependence of the tube chirality on adsorption is examined. Inspection of the results of the radial distribution function, free energy and the Lennard‐Jones energy calculations implies that the paracetamol molecules have more tendency for adsorption on the surface of chiral and armchair nanotubes with the diameter 13.96 Å and length 4.2 nm. The adsorption of the paracetamol molecules on BNNT decreases with increasing in temperature.

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Enantioseparation processes and mechanisms in functionalized graphene membranes: Facilitated or retarded transport?

Chen

et al. 2020

Chirality

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Up to date, functionalized graphene–based membranes have exhibited a promising potential in the enantioseparation. However, since precisely controlling the interlayer distance of two‐dimensional materials is a great challenge in practical experiments, the transport mechanism of chiral guests in such membranes, together with various critical parameters that play a controlling role in the transport behaviors of the preferentially binding enantiomer in narrow channels, remains to be explored. The molecular dynamics (MD) simulation, especially using the steered MD (SMD) method, might be an alternative way to investigate the enantioseparation processes and mechanisms of layered membranes with different interlayer distances. In this work, D‐alanine modified graphene sheets with different interlayer distances were built as membrane models, whereas D‐ and L‐phenylalanine were selected as chiral probes. The effect of the interlayer distance and the applied external force on the enantioseparation performance was examined. Results show that such two parameters exert a significant influence on the enantioseparation performance: (a) Increasing the interlayer distance would result in a conversion from the retarded to the facilitated mechanism at a proper external force (medium); (b) both the large and small driving forces would only lead to the appearance of the retarded transport for the preferential enantiomer, unlike the moderate force; (c) the interaction energy of L‐phenylalanine with D‐isomer selector decreases with the rising interlayer distances studied in this work, regardless of what the external force is. Our findings can provide guidance on the practical applications in the membrane‐based chiral separation.

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Oleuropein interactions with inner and outer surface of different types of carbon nanotubes: Insights from molecular dynamic simulation

Cited by 7 publications

References 25 publications

Oxidized-Multiwalled Carbon Nanotubes as Non-Toxic Nanocarriers for Hydroxytyrosol Delivery in Cells

Oxidized-Multiwalled Carbon Nanotubes as Non-Toxic Nanocarriers for Hydroxytyrosol Delivery in Cells

Molecular Dynamics Simulation of Paracetamol Drug Adsorption on Boron Nitride Nanotube: Effects of Temperature, Nanotube Length, Diameter, and Chirality

Enantioseparation processes and mechanisms in functionalized graphene membranes: Facilitated or retarded transport?

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