Doxorubicin and Imatinib co-drug delivery using non-covalently functionalized carbon nanotube: Molecular dynamics study

Multidrug resistance (MDR) is an obstacle to most anticancer treatments' success. The drug's efficiency in various kinds of cancer treatment decreases in the case of single drug usage. In this study, to overcome this issue, we determine the co-loading of anticancer drugs Doxorubicin and Imatinib by crude and func-tionalized carbon nanotubes coated with Chitosan and Polyethylene Glycol polymers in different states using molecular dynamics simulations. The effect of polymers and the number of polymer chains on their loading was also studied. The simulation results showed that increasing the number of polymer chains affects the loading of drugs. Also, the Chitosan polymer has a more significant effect on the loading pro -cess of these drugs compared to the polyethylene glycol polymer. The number of loaded molecules for each drug is investigated.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

Multidrug resistance is a major obstacle to the success of anticancer treatments. This study used molecular dynamics simulations to investigate the co-loading of anticancer drugs Doxorubicin and Imatinib using carbon nanotubes coated with Chitosan and Polyethylene Glycol polymers. The results showed that the number of polymer chains affects the drug loading, and Chitosan polymer has a more significant impact on the loading process.