3.3. Molecular Docking Study

Molecular docking was carried out to determine the binding interaction mode of the synthesized compounds for the competitive and noncompetitive inhibition with the mark enzymes, AChE and BChE [53,54]. The crystal structure of the said enzymes was obtained from protein databank. Proteins were theoretically prepared by using auto dock mgl tools [55]. and was optimized by removing all water molecules, heteroatoms and co-factors, for simplicity in calculations. The structures of the synthesized compound 3 and 4 were obtain from CIFs using Avogadro and respective CCDC software. Protein-ligands images were developed by using pymol [56,57].