Molecular docking is a computational method used in molecular modeling to predict the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex). The goal of molecular docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. It is one of the most frequently used methods in structure-based drug design, due to its ability to predict the binding-conformation of small molecule ligands to the appropriate target binding site). Molecular docking generates different possible adduct structures that are ranked and grouped together using scoring function in the software. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate dockings. Docking can be used to perform virtual screening on large libraries of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the target, which is invaluable in lead optimization. Molecular docking is an attractive scaffold to understand drug-biomolecular interactions for the rational drug design and discovery, as well as in the mechanistic study by placing a molecule (ligand) into the preferred binding site of the target specific region of the DNA/protein (receptor) mainly in a non-covalent fashion to form a stable complex of potential efficacy and more specificity.