In terms of the total volume of the cages occupied by one cisplatin molecule, the results demonstrate a reduction compared to the empty cages. This reduction is attributed to the interactions between cisplatin and cage structure. The most significant change is observed in the endo-C Cu 2 L 4 cage, which is 2.02% larger than the occupied Pd 2 L 4 cage. The proximity of cisplatin to the axis of the cage affects the angle between the metal centres and the drug, with variations observed across different cage types. For instance, the endo-C Ni 2 L 4 , Pt 2 L 4 , and Au 2 L 4 cages show slightly different angles compared to the Pd 2 L 4 cage. These angular differences impact the hydrogen bonding and van der Waals interactions, influencing the stability of the drug-cage complex. Weaker interactions and larger volumes could lead to premature drug release or reduced effectiveness.