Investigation of the Pristine and Functionalized Carbon Nanotubes as a Delivery System for the Anticancer Drug Dacarbazine: Drug Encapsulation

Carbon Nanotubes (CNTs) have been used as the systems in drug delivery due to their exceptional physical and chemical properties. In this study, the adsorption of an anticancer drug Dacarbazine (DAC) into the inner and outer surface of pristine and Functionalized Carbon Nanotubes (FCNTs) with four carboxylic acid groups was investigated in aqueous solution using the Molecular Dynamics (MD) simulations. Our simulation results showed that in spite of the adsorption of drug molecules on the outer sidewall of pristine and functionalized nanotubes, the spontaneous encapsulation of DAC molecule into the cavity of CNTs and FCNTs is observed. The simulations show that the arrangement of the DAC molecule into the CNTs and FCNTs is controlled by p-p interactions. (C) 2020 American Pharmacists Association (R). Published by Elsevier Inc. All rights reserved.

Automated summary

In this study, Molecular Dynamics simulations were used to investigate the adsorption behavior of an anticancer drug Dacarbazine onto the inner and outer surfaces of pristine and Functionalized Carbon Nanotubes. The results showed the spontaneous encapsulation of DAC molecules into the cavities of CNTs and FCNTs, with the arrangement being controlled by p-p interactions.