Encapsulating two cisplatin molecules, as opposed to one, can significantly impact the effectiveness of the drug delivery system. The primary difference lies in the potential for increased therapeutic efficacy and controlled release. A single cisplatin molecule might not provide the desired therapeutic dose or stability, whereas encapsulating two molecules could enhance the overall efficacy by allowing for a higher drug load. Additionally, dual encapsulation might offer better control over the release kinetics, potentially leading to more effective targeting of cancer cells and reduced side effects. Therefore, investigating the encapsulation of one versus two molecules is crucial for optimizing the performance of metallacage-based drug delivery systems. Understanding how these cages perform with different drug loads makes it possible to design systems that maximize therapeutic outcomes while minimizing premature drug release. Therefore, the investigation has been divided into (i) Single Cisplatin Molecule Encapsulation Analysis and (ii) Two Cisplatin Molecules Encapsulation Analysis.