Confinement of the antitumoral drug cisplatin inside edge-functionalized carbon nanotubes and its release near lipid membrane

Platinum complexes are active antitumor agents. They are widely used in chemotherapy medication for the treatment of several cancer types. Unfortunately, these drugs present poor stability when administered and have several side effects, damaging healthy cells around the tumor. One way to remedy the damage is to confine drug molecules in carbon cages such as carbon nanotubes (CNTs) before delivering them near their target cells. In order to open their ends, the CNTs must be functionalized by oxidation. This leads to the saturation of the carbon dangling bonds with an alcohol functional group, for instance. In this study, molecular dynamics simulations are carried out to assess the influence of CNT's chemical functional groups (-H, -OH, -COOH) on the retention time and release processes of cisplatin molecules throughout the process of vectorization to a cell membrane. Graphic abstract