Pd doped carbon nanotubes as a drug carrier for Gemcitabine anticancer drug: DFT studies

Abstract

A calculation based on density functional theory has been used to study the ability of Pd doped armchair single-walled armchair carbon nanotubes as a drug delivery system for Gemcitabine anticancer drug. For this purpose, the geometry, reactivity descriptors, energy surface of electrostatic potential, and electronic densities of state were calculated by density functional theory for the Pd/SWCNT in the free mode and interacted with Gemcitabine anticancer drug. The negative binding energy means that the anticancer drug Gemcitabine binds well to the functionalized nanotube, and the presence of active sites help to ceate hydrogen bonds supports the drug bind better to the sidewall of the nanotube. Based on the results, we believe that Pd/SWCNT is a good suggestion as a drug delivery system for Gemcitabine anticancer.