title: Carbon nanotube-encapsulated drug penetration through the cell membrane: an investigation based on steered molecular dynamics simulation.
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.
authors: Department of Chemical Engineering, Amirkabir University of Technology, Hafez Avenue, Tehran, Iran.
authors: Seyedeh Zahra
authors: SZ
authors: Mousavi
authors: Sepideh
authors: S
authors: Amjad-Iranagh
authors: Yousef
authors: Y
authors: Nademi
authors: Hamid
authors: H
authors: Modarress
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry; D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry*; D002463:Cell Membrane Permeability; D006801:Humans; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D053769:Nanocapsules / Q000737:chemistry*; D037742:Nanotubes, Carbon / Q000737:chemistry*; D017239:Paclitaxel / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D053769:Nanocapsules; D037742:Nanotubes, Carbon; D014867:Water; D015060:1,2-Dipalmitoylphosphatidylcholine; D017239:Paclitaxel
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