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

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 thenanocage (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. [GRAPHICS] .