Chitosan-hyaluronic acid anticancer drug delivery systems: Molecular dynamic simulations

Molecular dynamics (MD) simulations were conducted on nanocomposite systems based on chitosan-hyaluronic acid (CS-HA) carriers containing carbon nanotube (CNT) or N-doped carbon nanotube (CN) fillers for the delivery of curcumin (CUR) anticancer drug in order to find the most suitable drug delivery system (DDS). The free volume (FV) and fractional free volume (FFV) values were increased by adding CNT/CN nanotubes into the cells and the greatest FV and FFV were measured for the CS-HA-CN(5,5)-CUR system. The FFV values were greater for the CS-HA-CN-CUR nanocomposites compared to those of the CS-HA-CNT-CUR cells. The mean square displacement (MSD) and diffusion coefficient were decreased by introducing CNT/CN nanotubes into the cells so that the smallest diffusion coefficient (0.022×10–5 cm2/s) was achieved for the CS-HA-CN(5,5)-CUR approving the diffusion of the CUR drug in this cell would be the most controlled/sustained which could result in the most effective drug delivery. Thus, the CS-HA-CN(5,5)-CUR was chosen as the most appropriate drug delivery system.

Keywords:

Molecular dynamics simulations , drug delivery , curcumin anticancer drug , mean square displacement , chitosan-hyaluronic acid.