Molecular docking simulation is a powerful computational technique used in drug discovery and molecular biology. It involves the prediction of interactions between small chemical compounds, such as potential drugs, and their target macromolecules, such as proteins or nucleic acids. By employing various algorithms and scoring functions, molecular docking simulations can identify potential binding sites, determine binding affinities, and suggest optimal ligand orientations within the binding site.In recent years, the integration of molecular docking simulation with Schiff base studies has provided valuable insights into the design and optimization of novel therapeutic agents. Such simulations help in understanding the binding mode, binding affinity, and interactions between Schiff base derivatives and biological targets. Additionally, the computational predictions obtained from molecular docking simulations serve as a useful tool for guiding the synthesis and evaluation of Schiff base compounds produced from the reactions between (4-dimethyl amino benzaldehyde) ten different amino acids: (Tryptophan, Phenylalanine, Asparagine, Glycine, Tyrosine, Arginine, Glutamine, Methionine, Valine and Threonine) using AutoDock Vina.In conclusion, four compounds showed lower free energy of binding (FEB) and interactions with the essential amino acids in the binding pocket. Molecular docking results recorded that four of the examined compounds could be a potent inhibitor of Staphylococcus aureus and help discover a new potent antibacterial inhibitor.This multidisciplinary approach enables efficient screening and optimization of compounds, paving the way for the development of effective treatments for various diseases.