The Journal of Membrane Biology

, Volume 246, Issue 9, pp 697–704 | Cite as

Carbon Nanotube-Encapsulated Drug Penetration Through the Cell Membrane: An Investigation Based on Steered Molecular Dynamics Simulation

  • Seyedeh Zahra Mousavi
  • Sepideh Amjad-Iranagh
  • Yousef Nademi
  • Hamid Modarress
Article
First Online:
Received:
Accepted:

Abstract

Understanding the penetration mechanisms of carbon nanotube (CNTs)-encapsulated drugs through the phospholipid bilayer cell membrane is an important issue for the development of intracellular drug delivery systems. In the present work, steered molecular dynamics (SMD) simulation was used to explore the possibility of penetration of a polar drug, paclitaxel (PTX), encapsulated inside the CNT, through a dipalmitoylphosphatidylcholine bilayer membrane. The interactions between PTX and CNT and between PTX and the confined water molecules inside the CNT had a significant effect on the penetration process of PTX. The results reveal that the presence of a PTX molecule increases the magnitude of the pulling force. The effect of pulling velocity on the penetration mechanism was also investigated by a series of SMD simulations, and it is shown that the pulling velocity had a significant effect on pulling force and the interaction between lipid bilayer and drug molecule.

Keywords

Carbon nanotube Paclitaxel Lipid bilayer Drug delivery 
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Notes

Acknowledgments

This work was partly supported financially by the Iran Nanotechnology Initiative Council and by provision of computer facilities for high-performance computing from the Research Center of Amirkabir University of Technology, for which the authors are grateful.

Supplementary material

232_2013_9587_MOESM1_ESM.pdf (742 kb)
Supplementary material 1 (PDF 741 kb)

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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Seyedeh Zahra Mousavi
    • 1
  • Sepideh Amjad-Iranagh
    • 1
    • 2
  • Yousef Nademi
    • 1
  • Hamid Modarress
    • 1
  1. 1.Department of Chemical EngineeringAmirkabir University of TechnologyTehranIran
  2. 2.Department of ChemistryAmirkabir University of TechnologyTehranIran

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