A theoretical perspective on the adsorption performance of pristine and Metal-encapsulated B36N36 fullerenes toward the hydroxyurea and nitrosourea anticancer drugs

In this study, a systematic DFT study is performed to explore the potential application of B36N36 fullerene as a delivery agent for the hydroxyurea (CH4N2O2) and nitrosourea (CH3N3O2) anticancer drugs. Results indicate that both of these drugs interact with boron atoms of the B36N36 fullerene through their oxygen atoms with considerable binding energies in gas and aqueous phases. Furthermore, the M-encapsulated B36N36 fullerenes (M = alkali and alkaline earth metals) are also explored to examine their performances toward the adsorption of HU and NU drugs. The release mechanisms are examined through photochemical mechanism of light-triggered. Results might provide meaningful insights into the development of boron nitride-based nanocarriers in the field of drug delivery.

Automated summary

In this study, DFT calculations were performed to investigate the potential application of B36N36 fullerene as a delivery agent for hydroxyurea (HU) and nitrosourea (NU) anticancer drugs. The results showed that both HU and NU interacted with the boron atoms of B36N36 fullerene through their oxygen atoms, exhibiting significant binding energies in both gas and aqueous phases. The study also explored the performances of M-encapsulated B36N36 fullerenes (M = alkali and alkaline earth metals) in adsorbing HU and NU drugs. The release mechanisms were examined using a light-triggered photochemical mechanism. These findings provide valuable insights for the development of boron nitride-based nanocarriers in drug delivery.