Hydroxyurea anticancer drug adsorption on the pristine and doped C70 fullerene as potential carriers for drug delivery

Recently, C-70 and its derivatives, as a representative nanomaterial, have attracted much attention in the field of drug delivery because of their special electronic and geometric structures. Here, we investigated the interactions between hydroxyurea (HU) drug and the pure C-70 and heterofullerene MC69 (M = B, Si, Al) by conducting the density functional theory calculations. We calculated the electronic and geometric characteristics in terms of adsorption energy, adsorption configuration, Hirshfeld charge and charge density difference, and frontier molecular orbitals. On the contrary to pure C-70, HU molecule was found to be chemisorbed on the SiC69, BC69, and AlC69 molecules with evident charge transfer and moderate adsorption energy. Hence, it is expected that heterofullerene SiC69, BC69, and AlC69 are promising candidates for the delivery of hydroxyurea drug. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study found that there is good interaction between hydroxyurea drug and heterofullerenes MC69 (M = B, Si, Al), making them suitable for drug delivery. Heterofullerenes SiC69, BC69, and AlC69 are promising candidates for delivering hydroxyurea drug.