Dynamics of Fullerene-Mediated Heat-Driven Release of Drug Molecules from Carbon Nanotubes

We have performed molecular dynamics (MD) simulations as a function of temperature to investigate the controlled release of multiple pyrazinamide (PZA) drug molecules encapsulated within single-wall carbon nanotube (SWCNT) mediated by fullerene (C-60) fillers. The displacement of PZA by C-60 can be accounted to the comparatively higher pi-pi stacking between C-60-SWCNT and PZA SWCNT. The root-mean-square deviation (RMSD) provides definitive insight into drug release and simultaneous C-60 entrapment within the nanotube. The diffusion coefficient, variation of center of mass (COM), and energetic profiles at different temperatures suggest that the rate of diffusion of PZA increases with temperature. These results can be quite instrumental in providing details about the role of temperature on drug release from confined SWCNTs and aims at achieving the drug delivery regime.