ABSTRACT
CONTEXT: Nanomaterials enjoy a great surface-to-surface area ratio, small size, extremely high stability, satisfactory bio-compatibility, improved permeability, specificity in receptor targeting, and tunable lifetime. This paper investigates alkali metal-doped borospherenes M@C4B32 (in which M denotes K, Na, and Li) as a highly efficient alternative for the delivery of drugs using density functional theory (DFT) calculations. A borospherene with a B36 nanocage doped with four C atoms (i.e., C4B32) recently showed promising performance. Therefore, the present work investigates C4B32 nanoclusters doped with alkali metals for the effective delivery of drugs. METHODS: This paper primarily seeks to evaluate the interaction between thioguanine (TG) as a cancer drug and pristine M@C4B32 through DFT (PBE/6-31 + G (d)) calculations. The UV-Vis spectroscopy indicated a redshift in the complex electronic spectra to higher wavelengths (i.e., lower energy levels). Hence, K@C4B32 was concluded to be effective in TG delivery.
