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The  β -lapachone anticancer drug performs efficiently in preventing the growth of cancer cells. Transporting the pharmaceutical compound to its target cell is a hot topic in target-direct treatment. Here, we propose a new kind of drug delivery, Fe and N decorated graphene (Fe-N-Graphene), based on density functional theory, showing high performance in the transportation of  β -lapachone anticancer drugs. Results indicate Fe-N-Graphene exhibits high adsorption energies of 1.67–1.73 eV for  β -lapachone molecules, which guarantees stability during drug transportation. After protonation in an acidic medium,  β -lapachone molecules possess much lower binding energies of 0.51–0.88 eV, which benefits a lot in drug release. Our work demonstrates that Fe-N-Graphene is a promising drug delivery for  β -lapachone to treat cancer.

DFT study on Fe and N decorated graphene as the drug delivery system for β-lapachone anticancer drug