Several software tools were downloaded to carry out the docking process, including Python 3.11.5, MGL Tools 1.5.7, AutoDockTools 1.5.7, Babel 2.4.1, and Chem3D 16.0.1.4 . Chem3D was used to optimize the ligands, ensuring that their 3D molecular structures were accurately generated, which is essential for the docking studies. Python, a user-friendly programming language, made the coding process straightforward and easy to understand. MGL Tools, a suite designed for computational chemistry, was used for exploring molecular arrangement along with interactions, especially in drug development as well as molecular simulations. AutoDock Vina, a well-known tool for molecular docking, helped in running the docking simulations. The results were then analyzed using BIOVIA Discovery Studio Visualizer v24.1.0.2398.