In summary, the geometry optimization results underscore the relative stability and effectiveness of the different cages in encapsulating cisplatin. The Cu 2 L 4 cages, as demonstrated by their lowest energy values, show superior stability and interaction with cisplatin, making them the most promising candidates for drug delivery applications. Conversely, the Pt 2 L 4 cages exhibit the highest energy levels, indicating lower stability and less favourable performance for drug encapsulation.