A new type of heteroborospherene as a versatile carrier for drug delivery: A theoretical study

Abstract Presently, many researches are directed toward the design of new drug delivery systems with high performances. Inspired by a fascinating finding of a new category of heteroborospherenes (Phys. Chem. Chem. Phys., 21 (2019) 15541) which were modeled by doping four carbon atoms in the B364− nanocluster (C4B32), we suggest the pristine and Li-doped C4B32 (Li@C4B32) nanoclusters in the drug delivery applications. The purpose of the present study is to investigate the interaction of pristine C4B32 and Li@C4B32 nanoclusters with an anti-cancer drug (5-fluorouracil) by means of the density functional theory. Results showed that the C4B32 nanocluster with Li atom could remarkably increase the tendency of nanocluster for adsorption of 5-fluorouracil drug. Also, our ultraviolet–visible results show that the electronic spectra of the drug/nanocluster complexes exhibit a red shift toward higher wavelengths (lower energies). It was found that the 5-fluorouracil/Li@C4B32 had high chemical reactivity, which was important for binding of the drug onto the target site. In order to go further and gain insight into the binding features of considered systems with 5-fluorouracil drug, the Atoms in Molecules analysis was performed. Our results determine the electrostatic features of the 5-fluorouracil/Li@C4B32 bonding. Consequently, the results demonstrated that the Li@C4B32 could be used as potential carriers for delivery of FU drug.