C₄B₃₂ nanocluster as a drug delivery system for nitrosourea anticancer drug: a first-principles perception

Abstract

Here we report a density functional theory study on the alkali metal doped borospherenes M@C₄B₃₂ (M = Li, Na, and K) as high-performance materials for drug delivery applications. Inspired by interesting results of a new class of borospherenes which were designed by doping four C atoms in the ${\mathrm{B}}_{36}^{4-}$ nanocage (C₄B₃₂), we suggest the alkali metal-doped C₄B₃₂ nanoclusters as suitable materials for the drug delivery applications. The main objective of the present work is to investigate the interaction of pristine M@C₄B₃₂ nanoclusters with an anti-cancer drug (nitrosourea) by means of the density functional theory. Our ultraviolet–visible calculations reveal that the electronic spectra of the drug/nanocluster complexes show a red shift toward higher wavelengths (lower energies). Consequently, our results represented that the K@C₄B₃₂ could be used as potential carriers for the delivery of the nitrosourea drug.

GRAPHICAL ABSTRACT

KEYWORDS:

• Borospherenes
• nitrosourea
• anti-cancer drug
• alkali metal
• density functional theory

Supported by science and technology development fund of Pudong New Area (No: PKJ2018-Y11); Youth project of Shanghai Pudong New Area Municipal Health Burean(PW2018B-04).

Disclosure statement

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

Additional information

Funding

Supported by science and technology development fund of Pudong New Area (No: PKJ2018-Y11); Youth project of Shanghai Pudong New Area Municipal Health Burean (PW2018B-04).