This work aims to scrutinize the role of boron phosphide nanocage (B12P12) as drug delivery in the adsorption and interaction of 5-Fluorouracil (5FU) drug on adenine nucleobase. For this aim, the structures of 5FU-drug with adenine, 5FU-drug with B12P12, nanocages, and 5FU@B12P12 complexes with adenine nucleobase are optimized using at the ωB97XD/ 6-31+G (d, p) at the level of density functional theory, by utilizing Gaussian 09 software. The adsorption energy, quantum parameters, atom in molecule (AIM) and reduced density gradient (RDG), UVvisible spectrum of all studied complexes are computed at the above level of theory.
