Dynamic behaviors on zadaxin getting into carbon nanotubes

The dynamic behaviors of drug zadaxin getting into carbon nanotubes (CNTs) in different water surroundings were investigated by molecular dynamics simulation. It was found that the diameter (1.9 nm) of (14, 14) CNT is the critical size for inserting zadaxin into CNT at the present conditions. In addition, the length of CNTs is another factor for inserting. A certain length is needed. It implies that interactions of zadaxin with both the CNT and the water molecules are competitive in the insertion process. The CNT-zadaxin attractive interaction is found to be the main driving force with the lower density of water molecules in the surroundings, while the zadaxin-water interaction becomes dominant with the higher density. The study of the authors suggests that biomolecules-CNT systems can be further exploited for the potential applications to drugs, vaccines, and gene delivery.