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

The beta-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 beta-ldapachone anti-cancer drugs. Results indicate Fe-N-Graphene exhibits high adsorption energies of 1.67-1.73 eV for beta-lapachone molecules, which guarantees stability during drug transportation. After protonation in an acidic medium, beta-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 beta-lapachone to treat cancer.