Energy minimisation and geometry optimisation are used to test the performance of several cages using computational and theoretical chemistry. The cages are labelled according to the centre of metals, such as Pd 2+ , in Figure . The other enclosures are formed using Pd 2+ , Pt 2+ , Ni 2+ , Cu 2+ , and Au 3+ . In addition, after here, when "X" becomes "C" in Figure , the structure is called an endo-C cage, as well as when "X" turns into "N", the structure is named an endo-N cage as well as "R" is always H in the research. In short, there are ten different cages, four possibilities from metals and two possibilities from X (H and N) (Figure ). Also, these ten different cages have been tested to encapsulate one and two molecules of cisplatin. The figure illustrates a metallacage structure composed of palladium(II) ions (Pd) coordinated with nitrogen atoms (N) from bipyridine ligands. To create a rigid and well-defined framework, the cage is designed with multiple aromatic rings (R groups) and alkyne linkers (X). The metallacage forms a hexagonal geometry with two palladium centres connected by nitrogen donors, which help stabilize the overall structure. This metallacage is optimized to encapsulate small molecules like cisplatin, providing a potential vehicle for drug delivery. The illustration highlights the spatial arrangement of the ligands and metal centres, emphasizing the potential binding sites for guest molecules within the cage's interior. The positive charge (4+) indicates the overall charge of the metallacage in its fully assembled form.