The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation study.

Carbon nanotubes (CNTs) are widely used in drug delivery systems (DDSs) due to their unique chemical and physical properties. Investigation of interactions between biomolecules and CNTs is an interesting and important subject in biological applications. In this study, we used molecular dynamics (MD) simulation to investigate the adsorption mechanism of the anticancer drug paclitaxel (PTX) on pristine and functionalized CNTs (f-CNT) in aqueous solutions. Our theoretical results show that PTX can be adsorbed on sidewalls of CNT in different methods. In the case of f-CNTs, PTX can be adsorbed on the functional groups due to the existence of polar interactions. These interactions in the CNT functionalized with polyethylene glycol (PEG), are more than the other investigated systems. Furthermore, it was found that the solubility of CNTs in aqueous solution is increased by functionalization. This is related to the intermolecular hydrogen bonds between functional groups and solvent molecules. The PEG group has the greatest effect on the solubility of the CNT in aqueous solution due to more polar interactions.