Molecular Dynamics Simulation of Transport of Encapsulated Drug Through a Lipid Bilayer

Abstract

Most anticancer drugs are polar, cytotoxic and have complicated structures which cause difficulty in their penetration through the cell membrane. This presents a serious problem in chemotherapy. Is it possible to use carbon nanotubes (CNTs) as intracellular drug delivery agents to concomitantly mininmize side effects and maximize therapeutic effect? Although previous experimental and simulation studies have demonstrated that CNTs are able to translocate through cell membrane, the cell penetration mechanisms are not well understood. In this study, we used molecular dynamics simulation to examine the transport of an anticancer drug, Cisplatin, (with and without encapsulation in a CNT) across a solvated DPPC (1,2-DIPALMITOYLPHOSPHATIDYLCHOLINE) lipid bilayer which represents the cell membrane.