Study of Chemical Activity and Adsorption Properties of Boron Nitride Nanocages Interaction with Hydroxycarbamide Anticancer Drug by Density Functional Theory Method

<![CDATA[: In recent years, great interest has emerged in the development of nanocarriers, especially boron nitride nanostructures for targeted drug delivery. In this research, electronic and adsorption properties of B12N12 and B30N20 nanocages interacted with hydroxycarbamideHC, as an anticancer drug are investigated by means of density functional theory DFT calculations at the B3LYP/6-31Gd level of theory. All of the computations were performed using the Gaussian 09 software. The adsorption energy Eads, formation energy, NMR and chemical activity parameters such as gap energy Egap, chemical hardness η, chemical potential µ, electrophilicity index ω, electron affinity EA and dipole moment were calculated to determine the best adsorption site for the anticancer molecule of hydroxycarbamide in boron nitride nanocages. The results showed that all complexes, especially Drug/B30N20 e complexe from the side of group –OH of drug molecule are stable in terms of energy and chemical activity. Finally, their interactions are a favorable process. As a consequence, boron nitride nanocages can be considered as a drug delivery vehicle for the transportation of hydroxycarbamide drug within the biological systems.]]>