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

Due to the special properties of carbon nanotubes (CNT) including size, huge surface area and high cellular uptake, they are important in drug delivery and separation. On the other hand, oleuropein (oleu), according to the pharmaceutical properties such as anti-cancer, anti-inflammatory, anti-microb...

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Bibliographic Details
Published in:Journal of molecular liquids 2017-09, Vol.241, p.367-373
Main Authors: Ghasemi-Kooch, Majid, Dehestani, Maryam, Housaindokht, Mohammad Reza, Bozorgmehr, Mohammad Reza
Format: Article
Language:English
Subjects:
Adsorption
CNT
Interaction
Oleuropein
Olive
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Summary:Due to the special properties of carbon nanotubes (CNT) including size, huge surface area and high cellular uptake, they are important in drug delivery and separation. On the other hand, oleuropein (oleu), according to the pharmaceutical properties such as anti-cancer, anti-inflammatory, anti-microbial and anti-hypertensive has attracted many attentions. In this study, we investigated adsorption of oleuropein at two positions inside and outside of the different types of single-walled carbon nanotubes including the chiral, zigzag and armchair with different diameter. According to radial distribution functions graph and the amount of Lennard-Jones energy between oleuropein and nanotubes, oleuropein is adsorbed on all nanotubes. Interaction between CNT and oleu is stronger on the inner surface rather than the outer surface. The strongest interaction belongs to inner surface with a diameter of 1.3Å. Chirality of nanotubes has no effect on interaction energy between CNT and oleu. However, interaction between CNT and oleu on the inner surface becomes weaker with increasing the diameter of CNT but this interaction on the outer surface of CNT does not change significantly. The strong interaction of the oleuropein adsorbed on the outer surface of the nanotubes with solvent leads to improve the solubility of the nanotubes. •Interaction of oleuropein with the inner and outer surface of CNTs was investigated.•The interaction is stronger on the inner surface of CNTs.•The interaction on the inner surface weakens by increasing the diameter of CNTs.•Oleuropein adsorption on surface of CNTs improves the solubility of nanotubes.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2017.06.020