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

Abstract

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 (C60) fillers. The displacement of PZA by C60 can be accounted to the comparatively higher π–π stacking between C60–SWCNT and PZA–SWCNT. The root-mean-square deviation (RMSD) provides definitive insight into drug release and simultaneous C60 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.