Designing Zr12O12 nanocage for the delivery of anticancer drugs: a theoretical study

Abstract

A novel superatom-assembled Zr12O12 nanocage has been theoretically designed and characterized to investigate its potential application as a novel delivery carrier for 5-fluorouracil (5-Fu), mercaptopurine (MP), and thioguanine (TG) via density functional theory calculations in this work. The designed Zr12O12 nanocage possesses high stability in view of its large binding energy (E b), atomic cohesion energy (E col), and highest occupied molecular orbital-lowest unoccupied molecular orbital gap. Our results reveal that Zr12O12 tends to bind with 5-Fu via a single Zr–O bond and combine with MP and TG through multidentate chelate modes with the adsorption energies of −22.27 to −55.19 kcal mol−1. The Wiberg bond index, atoms in molecules theory, and localized molecular orbitals analyses demonstrate that all the newly formed linkage bonds between Zr12O12 and drugs are polar covalent bonds. In particular, among these studied drugs, the recovery time for the near-infrared light-triggered release of TG drug from Zr12O12 surface is the shortest, indicating that Zr12O12 can serve as an excellent candidate for the delivery of TG. This study not only offers a new member to enrich the inorganic nanocage family but also provides a potential carrier for the delivery of anticancer drugs.