Abstract
The aim of this work is to investigate the adsorption and release mechanism of 6‐thioguanine (6TG) on transition metal (Fe,Co,Ni)‐doped C60 and C60 fullerene nanomaterials by density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) to better understand the targeted drug delivery performance of fullerene to 6TG anticancer drug. The adsorption energy, solvation energy, and related chemical properties were calculated. According to thermodynamic analysis, the interaction between 6TG drug and fullerene nanocarriers is exothermic and spontaneous. Density of state (DOS) and natural bonding orbital (NBO) analyses showed that during the adsorption process of 6TG drug on the surface of fullerene, 6TG was the charge donor and fullerene was the charge acceptor. Atoms in molecule (AIM) and independent gradient model based on Hirshfeld partition (IGMH) analyses revealed Van der Waals and hydrogen bond interactions between the 6TG drug and fullerenes. In addition, fullerenes doped with transition metals can increase the solvation effect of the 6TG drug and shorten its release time from fullerenes. These results indicate that transition metal (Fe,Co,Ni)‐doped C60 fullerene can be the promising anticancer drug delivery system for 6TG.
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