Molecular Dynamics Studies for Optimization of Noncovalent Loading of Vinblastine on Single-Walled Carbon Nanotube

Carbon nanotubes (CNTs) have become one of the most promising candidates for transporting drugs to target sites because of their size scale, huge surface area, and high cellular uptake. Many experimental studies of carbon nanotube drug delivery have been performed in the past decade. However, interactions with one of the essential antimitotic agents—vinblastine—and carbon nanotubes have yet to be investigated. Here we present computational studies of the interactions between vinblastine and carbon nanotubes under different conditions. We studied vinblastine–carbon nanotube interactions with one to three vinblastine molecules loaded, with armchair, chiral, and zigzag tube structures, with nonfunctionalized and ester-functionalized carbon nanotubes at 277 and 300 K. Terminal esterification of carbon nanotubes strengthened the drug–carrier interactions of all systems at 300 K. The functionalized carbon nanotubes of armchair type were suitable for drug delivery at both 277 and 300 K due to the strong drug–carrier interactions. The functionalized chiral nanotubes have been shown to be especially effective for the drug transportation at 277 K due to the enhanced drug–carrier interactions at the low temperature.