Authors: Seyedeh Zahra Mousavi Sepideh AmjadIranagh Yousef Nademi Hamid Modarress
Publish Date: 2013/08/25
Volume: 246, Issue: 9, Pages: 697-704
Abstract
Understanding the penetration mechanisms of carbon nanotube CNTsencapsulated 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 moleculeThis work was partly supported financially by the Iran Nanotechnology Initiative Council and by provision of computer facilities for highperformance computing from the Research Center of Amirkabir University of Technology for which the authors are grateful
Keywords: