Adsorption of adrucil on [La-CTF-0]3+ system for drug delivery by density functional theory

Abstract Fluorouracil is a chemotherapy medication used in the treatment of many cancers. Motivated in the development of new drug delivery, in the present work, the adsorption of adrucil drug on [La-CTF-0]+3 was studied. Electron and interaction properties of [La-CTF-0]+3 with the adrucil molecule have been explored by DFT. The optimized structure and energy were investigated usin the PBE0/def2-TZVP method. Results suggest that adrucil molecule can be adsorbed physically on the [La-CTF-0]+3, with adsorption energy of 69.82 kcal/mol. The HOMO-LUMO orbitals of the system indicate that the electron properties of the [La-CTF-0]3+ are slightly altered after the adsorption of the drug on [La-CTF-0]+3. The natural bond orbital calculation shows charge transfer between the electron donor oxygen on adrucil and the lanthanum atom, acceptor. This research provides new insights into the development of drug delivery systems.