Giant Carbon Fullerenes for Target Specific Drug Delivery

Nanoscience and nanotechnology continue to revolutionize our ability to control and harness material properties at the nanoscale. Fullerenes, hollow shapes of carbon atoms, attract significant attention since these shapes can serve as protective containers for cargo. It is attractive to envision biomedical applications where a drug is protected by the fullerene and released when the target is reached. However, several challenges must be met before this concept can be transformed from vision to reality. Among these challenges are, solubility, carbon-carbon bond breaking, and a triggering mechanism. Here we investigate the potential of giant closed carbon shells for drug delivery with atomistic simulations using classical force fields. We functionalize giant fullerenes with OH groups to increases the solubility of the carbon hulls in polar solvents such as blood. Our preliminary results show that OH groups weaken bonds and thereby facilitate bond breaking, Simultaneously, OH functionalization is pH sensitive and can be used as a sensing and triggering mechanism for drug release. Our preliminary results suggest that that the shear motion in a solvent may be sufficient to rupture the fullerenes quickly and to release the drug in the targeted area.