Sc-Decorated GaN Nanotube Vehicle for 5-Fluorouracil Anti-Cancer Drug Delivery: A computational study

We explore the Sc-decoration influence on the drug-delivery capability of a GaN nanotube (GNNT) by density functional theory computations. The pure GNNT was not suitable for delivering of 5-fluorouracil (FU), but decorating Sc into the GNNT improves its adhesion capacity and performance for FU delivery. Sc generates new virtual orbitals which are ideal for the FU nucleophilic attack. In low-pH cancerous cells, a drug release mechanism was introduced, which resulted in protonation of FU, separating it from the nanotube. The energy of adsorption changes from −30.2 kcal/mol in gas phase changes to −14.3 kcal/mol in the acidic tumors. Also, the interaction distance between FU and the Sc@GNNT increases to 3.06 Å. Overall, these findings suggest that Sc-decorated GNNTs have the potential to be employed as a drug delivery vehicle for treating cancers.