The first-principles study of BC₃ nanosheet as the delivery vehicle for 6-mercaptopurine drug

Abstract

In this study, the potential applications of perfect boron carbide (BC₃) nanosheet and single-vacancy defect BC₃ nanosheets (SVBC₃-B and SVBC₃-C), as the drug delivery vehicle for 6-mercaptopurine (6-MP), are investigated based on the calculation of the density functional theory (DFT). The interactions of the 6-MP drug with the BC₃ nanosheet, SVBC₃-B and SVBC₃-C are simulated in the gas phase, water solvent and acidic solvent, respectively. The results demonstrated that the 6-MP drug tends to adsorb parallel on the surface of the BC₃ nanosheet, and the adsorption energy on SVBC₃-B is the largest, followed by the perfect BC₃. The interactions between the 6-MP drug and the perfect BC₃ nanosheet, SVBC₃-B and SVBC₃-C will be weakened in a water solvent. Furthermore, the interaction force between the 6-MP drug and the perfect BC₃ nanosheet or SVBC₃-B nanosheet in an acidic solvent is more significant than that in a water solvent, which is not conducive to separating the 6-MP drug from the two kinds of BC₃ nanosheets. But, the adsorption energy of the 6-MP drug on SVBC₃-C in the acidic solvent is much lesser than that in the water solvent, which indicates that the 6-MP drug can be easily separated from SVBC₃-C in the acidic environment. The PH value of cancer tissue is just acidic, which provides an ideal environment for separating 6-MP. Generally, the results confirmed the possibility of SVBC₃-C as a delivery vehicle for the 6-MP drug.

GRAPHICAL ABSTRACT

KEYWORDS:

• BC₃ nanosheet
• 6-MP drug
• delivery vehicle
• first-principles calculation

Disclosure statement

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

Additional information

Funding

This work was supported by the General project of Education Department of Hunan Province: [Grant Number No.19C1562]; the Outstanding Youth Project of the Department of Education of Hunan Province: [Grant Number No.18B263]; the National Youth Natural Science Foundation of China: [Grant Number No.12004169].