Molecular docking stands as a cornerstone in the modern drug discovery process, providing a computational lens through which the interaction between small molecule ligands and their macromolecular targets can be scrutinized. At its core, molecular docking simulates the "lock-and-key" mechanism that underlies molecular recognition, which is pivotal for the identification and optimization of compounds with therapeutic potential . The technique's allure lies in its ability to predict how a ligand binds to a protein, thereby offering insights into the binding affinity and biological activity of the ligand, which are crucial for the rational design of drugs .