*4.2. Docking Studies*

The crystal structures of MMP-2 and MMP-9 (PDB ID: 1HOV [16] and PDB ID: 1GKC [17], respectively) were downloaded from the Protein Data Bank (http://www. rcsb.org/pdb) (accessed on 1 April 2022). Molecular operating environment was used for docking. At first, the protein files were prepped using built-in "Quickprep" function. Initial validation was performed through docking of each co-crystallized ligand to its protein file, followed by the calculation of root mean square deviation (RMSD) between the docked pose and the co-crystallized one. After successful validation, the library of compounds was imported and prepped into MOE database file, that was then docked using "Induced fit" protocol. The interactions were then viewed using Discovery Studio Visualizer 2021 [24–32].
