A density functional theory study on the adsorption of Mercaptopurine anti-cancer drug and Cu/Zn-doped boron nitride nanocages as a drug delivery

Abstract

Targeted drug delivery along with the most negligible side effects, is the most important challenge in the designing of the novel anti-cancer drug delivery. Therefore, the interaction of Cu/Zn-doped boron nitride nanocages as the carrier for Mercaptopurine (MP) anti-cancer drug was studied by density functional theory calculations to design a novel carrier. The adsorption of MP drug on Cu/Zn-doped boron nitride nanocages is suitable energetically. In this study, electronic parameters and Gibbs free energy of complexes of Cu/Zn-doped boron nitride nanocages with two configuration MP drug (N and S) were investigated. In addition, CuBN has a short recovery time, but ZnBN has more selectivity for MP drug. It is predicted that the MP drug over both Cu/Zn-doped boron nitride nanocages can be used as a suitable drug delivery system. Configuration –S of MP drug in both nanocage is more appropriate than configuration –N. Analysis of frontier molecular orbitals, UV-VIS spectra and density of states plots of the designed complexes confirmed adsorption MP drug on Cu/Zn-doped boron nitride nanocages. This research predicted which Cu/Zn-doped boron nitride nanocages can be used as acceptable carriers for MP anti-cancer drug.

Communicated by Ramaswamy H. Sarma

Keywords:

• Mercaptopurine drug
• time dependent-density functional theory (TD-DFT)
• doped boron nitride nanocage
• drug delivery

Acknowledgement

The authors wish to acknowledge the support of this work by Payame Noor University Research council.

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

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.