This research comprehensively analyses the encapsulation capabilities of various metallacages for cisplatin, evaluating their stability and effectiveness using the PBE0/LanL2DZ functional and basis set. Our findings indicate that the Endo-N Ni 2 L 4 and Endo-N Cu 2 L 4 metallacage emerges as the most effective candidate for both single and dual cisplatin molecule encapsulation. This metallacage not only demonstrated the lowest energy configurations for one and two cisplatin molecules but also exhibited the most negative energy differences, highlighting its superior encapsulation performance.