Heterofullerene MC(59) (M = B, Si, Al) as Potential Carriers for Hydroxyurea Drug Delivery

As a representative nanomaterial, C(60) and its derivatives have drawn much attention in the field of drug delivery over the past years, due to their unique geometric and electronic structures. Herein, the interactions of hydroxyurea (HU) drug with the pristine C(60) and heterofullerene MC(59) (M = B, Si, Al) were investigated using the density functional theory calculations. The geometric and electronic properties in terms of adsorption configuration, adsorption energy, Hirshfeld charge, frontier molecular orbitals, and charge density difference are calculated. In contrast to pristine C(60), it is found that HU molecule is chemisorbed on the BC(59), SiC(59), and AlC(59) molecules with moderate adsorption energy and apparent charge transfer. Therefore, heterofullerene BC(59), SiC(59), and AlC(59) are expected to be promising carriers for hydroxyurea drug delivery.