In our study, the prepared ligand molecules were docked into their active sites using the AutoDock Vina program. Following this, we employed molecular dynamics (MD) simulations to further refine and validate the docking results. We utilized the Amber ff14SB force field to accurately simulate the interactions between amino acid residues, ensuring precise representation of the interactions between the ligand and the protein. All MD simulations were efficiently carried out using the Amber software suite. This approach allowed us to obtain a detailed understanding of the binding dynamics and stability of the ligand-protein complexes, which was further supported by MM/PBSA calculations to evaluate the solvation free energy and confirm the binding stability.