Flexible docking mode was used during the docking process, which automatically generates conformations for each input ligand. To evaluate the ligand's interaction with the receptor, the created ligand poses were put through a series of hierarchical filters. This method rewards positive hydrogen bonding, hydrophobic, and metal-ligation interactions while penalizing steric conflicts. The binding energies of the ligands were graded using Excel when the simulation was finished. Each ligand pose (conformation) was viewed in UCSF chimera 1.11.2 (www.cgl.ucsf.edu/chimera); the most favorable complexes formed were viewed in the discovery studio software () wherein various interactions between the ligands and the receptors were elucidated in a twodimensional (2D) format .