The ligand was created using ADT by adding Gasteiger charges, adjusting torsional degrees of freedom, and converting to PDBQT format. The docking grid box was set up to include the target protein's active site. To ensure that the entire binding pocket was covered and enough room for ligand flexibility, the grid box's dimensions were changed to [X_size, Y_size, Z_size], and its center was set to [X, Y, Z]. The molecular docking simulations were carried out using AutoDock Vina software. The exhaustiveness option was set to [value], indicating the search's thoroughness. Vina received the receptor and ligand files in PDBQT format and performed the docking process. The docking technique includes sampling numerous ligand conformations and orientations in the binding pocket and assessing them based on binding affinity. The docking findings were examined using Vina's binding affinity ratings (in kcal/mol). Conformations with the lowest binding energy were deemed the most desirable. Using visualization tools such as Chimera, the interactions between the protein and the ligand were further examined in order to pinpoint essential residues involved in binding.