In-silico Molecular Docking: Shifting Paradigms in Pesticide Discovery

In-silico molecular docking has emerged as a transformative tool in pesticide discovery, offering detailed insights into the interactions between small molecules and biological targets. This review explores the foundational aspects of molecular docking, outlining its critical steps, including target selection, ligand preparation, docking simulation, scoring and post-docking analysis. It delves into the various types of molecular docking rigid and flexible. The role of molecular docking in insect pest management is examined, highlighting its effectiveness in identifying novel targets, optimizing existing compounds and reducing off-target effects. Furthermore, the diverse applications of molecular docking in pesticide development are discussed, from lead compound identification and structure-based design to resistance management and combination strategies. By leveraging molecular docking, researchers can design more effective and environmentally friendly pesticides, marking a paradigm shift in sustainable pest management practices.