Anticancer Drug Delivery Shuttles based on Polyethylene Glycol-polylactic Acid Nanocomposites: Molecular Dynamics Simulations

Molecular dynamics (MD) simulations were accomplished at two temperatures (298.15 and 310.15 K) in both gas phase and water solvent on polyethylene glycol-polylactic acid (PEG-PLA) nanocomposites designed as efficient drug delivery systems (DDSs) for the gemcitabine (GEM) anticancer drug. The systems contained different nanotubes as inorganic fillers including carbon nanotube (CNT), carbon nitride nanotube (CN), carbon phosphide nanotube (CP), silicon nitride nanotube (SiN) and silicon phosphide nanotube (SiP). Furthermore, the effect of adding folic acid (FA) into the systems was investigated on the drug delivery efficacy. The free volume (FV) and fractional free volume (FFV) values were increased through adding nanotubes into the PEG-PLA-GEM and PEG-PLA-GEM-FA systems. The FV and FFV were changed by the nanotube type as CN>SiN>CP>SiP>CNT. The solubility parameter of GEM drug was close to those of the PEG, PLA and FA revealing the GEM molecules could properly be compatible and miscible with the PEG-PLA-FA blend. The mean square displacements (MSDs) and diffusion coefficients in both of the PEG-PLA-GEM and PEG-PLA-GEM-FA systems composed of diverse nanotubes were varied with the nanotube type in the order of CN