ABSTRACT:
Molecular docking has emerged as a cornerstone in modern drug discovery, offering a computational framework to predict ligand–protein interactions with high precision. This in silico technique enables the rational design of drug candidates by evaluating binding affinities, conformational stability, and key molecular interactions within target receptors. Natural compounds, particularly phytochemicals such as eugenol, have attracted considerable attention due to their diverse pharmacological activities and potential to overcome antimicrobial resistance. Docking studies provide valuable insights into how these molecules interact with critical bacterial proteins, including enzymes involved in cell wall synthesis, DNA replication, and membrane integrity. Comparative analyses with established antibiotics highlight both the limitations and opportunities of natural ligands in antibacterial therapy. Furthermore, integration of docking with physicochemical profiling and toxicity prediction enhances the selection of lead compounds for preclinical evaluation. The versatility of molecular docking extends beyond antibacterial research, supporting drug development in cardiovascular, neurological, and metabolic disorders. This review emphasizes the role of docking as a cost-effective, efficient, and predictive tool in identifying novel antibacterial agents, while underscoring the importance of combining computational modeling with experimental validation. Collectively, molecular docking represents a pivotal strategy in addressing the global challenge of antimicrobial resistance.