Exo-functionalized Pd 2 L 4 (L=ligand = 2,6-bis(pyridine-3-ylethynyl)pyridine) cages have already been synthesised and characterised, so the research originated from them . Pd 2 L 4 cage encapsulation for cisplatin reduces the cytotoxic effect of the drug, which is proven using ex vivo studies . Therefore, finding better cages than Pd 2 L 4 can improve cisplatin delivery futher. As a result, ten different M 2 L 4 cages have been investigated consisting of varying transition metals, namely Pt 2+ , Pd 2+ , Ni 2+ , Cu 2+ , and Au 3+ , using WebMo to encapsulate one or two cisplatin molecules. Consequently, the candidate metallacages were indicated after the investigation of several structures.