Energy minimization is a fundamental computational technique used to find the most stable configuration of a molecular system by reducing its potential energy . This process involves adjusting the positions of atoms to achieve a conformation where the system's total energy is at a minimum, indicating that the structure is in a stable and energetically favourable state . Energy minimization is crucial in studying metallacages as it provides a baseline for assessing their stability and suitability for various applications. For cisplatin encapsulation, minimizing the energy of the metallacage helps ensure that the structure can effectively stabilize the drug molecule within its framework for safe drug delivery.