Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B12N12 fullerene and its Al-, Si- and P-dopings from theoretical perspective

Abstract

The nano-based drug delivery system has become a promising strategy for improving the efficiency of therapy. In this work, the adsorption and desorption behaviours of hydroxyurea (HU) drug on the delivery system of B12N12 fullerene and its Al-, Si- and P-dopings were systematically investigated by density functional theory (DFT). We found the most stable configuration is HU drug adsorbed on B12N12 through the strong nucleophilic binding site (–C=O group). Then the doping effects on B12N12 were examined and found Al dopant dramatically improves the strength of drug-carrier interaction. The simulations in body condition show the proposed drug delivery systems of HU/B12N12 and HU/AlB11N12 can be stable in the aqueous phase but will separate in the acidic environment of tumours. We hope this comprehensive work can provide new insights for the potential application of B12N12 and its Al-doped derivative as vehicles of HU drug.