Endohedral metalloborospherenes as promising drug delivery systems

Abstract

Here, we report a density functional theory (DFT) study on the endohedral metalloborospherenes Li@X4B32 (X = C and Si) as high-performance materials for drug delivery applications. Inspired by a new class of borospherenes which were designed by doping four C atoms in the B36^4– nanocage (C4B32), we suggest the pristine and Li-doped C4B32 and Si4B32 nanoclusters as suitable materials for drug delivery applications. The main objective of the present work is to investigate the interaction of pristine X4B32 and Li@X4B32 nanoclusters with an anticancer drug (6-thioguanine) by DFT. Our ultraviolet–visible calculations reveal that the electronic spectra of the drug/nanocluster complexes show a red shift toward higher wavelengths (lower energies). To gain insight into the binding features of the studied nanoclusters with 6-thioguanine drug, the atoms in molecules analysis was performed. Our results determine the electrostatic nature of the 6-thioguanine/Li@C4B32 bonding. Consequently, our results represented that the Li@C4B32 could be a potential carrier for delivery of 6-thioguanine.

Graphical Abstract

Keywords:

• Metalloborospherenes
• 6-thioguanine
• anticancer drug
• density functional theory
• atoms in molecules analysis

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors are grateful to Xiamen University for computational resources and financial supports.