Research could also include a broader range of metallacages and related structures. Investigations into cages like Fe 4 L 6 8+ , Ag 2 L 4 2+ , and Hg 2 L 4 4+ , as well as metallo-macrocycles, could yield valuable insights. Additionally, the potential of other transition metals, such as Ruthenium (Ru), Osmium (Os), Iridium (Ir), Rhodium (Rh), and Manganese (Mn), in forming stable and effective metallacages for drug delivery should be explored. These metals have shown promising characteristics similar to Palladium, and their inclusion in DFT studies could lead to the discovery of new, efficient encapsulation systems.