Delivery of nitric oxide to the interior of mammalian cell by carbon nanotube: MD simulation

•NO molecules escape from the carbon nanotube into water and lipids chains.•The process of escaping of NO molecules into water is less efficient than into lipids environment.•Carbon nanotube can penetrate membrane without permanent damage of its structure.•Self-sealing process of phospholipid bilayer after nanoindentation occurs.•Carbon nanotubes might be considered as effective nanocontainer for NO based drug delivery. Computer simulations have been performed to study the nanoindentation of phospholipid bilayer by the single-walled armchair carbon nanotube, filled with the nitric oxide molecules. The process has been simulated by means of molecular dynamics (MD) technique at physiological temperature T=310K with a constant pulling velocity of the nanotube. The force acting on the nanotube during membrane penetration has been calculated. We show that the indentation by carbon nanotube does not permanently destroy the membrane structure (self-sealing of the membrane occurs). The mobility of nitric oxide molecules during the membrane nanoindentation is discussed.