Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug

The density functional theory calculations with hybrid B3LYP/6-31G(d,p) basis sets have been used to examine the structural and electronic properties of boron nitride (BN) diamantane interacted with the drug hydroxyurea (HU) as an anticancer drug. The findings have been shown that there is a decrease in the total energy after combining the drug with diamantane. The energy levels of HOMO and LUMO analyses indicate that the value of HOMO energy increased slightly, while the value of LUMO energy decreased significantly in these systems in the HU/BN diamantane. In addition, the decreasing of the energy gap between HOMO and LUMO confirms a strong bond between the drug hydroxyurea and BN diamantane. Finally, the drug's stability and reactivity with BN diamantane were investigated by measuring chemical reaction characteristics such as chemical potential, electron affinity, global hardness, and electrophilicity index. As a result, the nanocrystal of BN diamantane can be considered a vector for the delivery of anticancer drugs within biological systems.

Automated summary

The study utilized density functional theory calculations to investigate the interaction between boron nitride diamantane and the anticancer drug hydroxyurea. Results showed a decrease in total energy, a slight increase in HOMO energy, and a significant decrease in LUMO energy upon combining the drug with the diamantane. A reduced energy gap between HOMO and LUMO indicated a strong bond between hydroxyurea and BN diamantane, while chemical reaction characteristics suggested the potential of BN diamantane nanocrystal as a carrier for delivering anticancer drugs within biological systems.