The numerical modelling of structural compounds made up of two or more interacting molecules is known as molecular docking. Predicting the desired three-dimensional structure is the aim of molecular docking. Software for molecular docking is mostly utilised in drug development. Easy access to structural databases and molecules have become crucial mechanisms. Molecular docking is a potent computer technique that is essential for structural biology, drug development, and bio-molecular interaction research, giving a comprehensive understanding of its significance in contemporary scientific research. Predicting how a small molecule, frequently a possible drug, would interact with a target biomolecule, such as DNA or a protein, is known as molecular docking. In order to help find novel drug candidates, improve already-existing molecules, and comprehend the complex interactions between medications and receptors, this procedure looks at the ligand's energetic and spatial compatibility with the receptor's active site. Because it predicts how well two molecules will bind after docking and identifies the optimal places for molecules to occupy when linked together, molecular docking is a crucial step in the drug development process.