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

Abstract

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.

GRAPHICAL ABSTRACT

KEYWORDS:

• β-lapachone
• drug delivery
• Fe-N-Graphene
• anticancer drug

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The work was supported in part by the National Natural Science Foundation of China under Grant No.61975189, in part by the Zhejiang Provincial Natural Science Foundation of China under Grant No. LD21F050001, Grant No. Y21F040001, Grant No. LGG21E060001 and No. LZY22E030003, the Key Research Project by Department of Water Resources of Zhejiang Province under Grant No.RA2101, the Key Research and Development Project of Zhejiang Province under Grant No.2021C03019.