Molecular Docking: A Structure-Based Drug Designing Approach

With the advancement of novel techniques in drug discovery, various approaches have been used in the structure based drug designing. One of the most important strategies is molecular docking. The study of molecular docking and simulation deals with the intermolecular interaction of drug targets i.e. proteins, nucleic acids, lipids and ligands. The aim of molecular docking is to achieve an optimized conformation for both the protein and ligand and relative orientation between protein and ligand such that the free energy of the overall system is minimized. The aim of this review article is to focus on various aspects of molecular docking including basic steps of docking, types of interactions, software tools with their algorithms and applications. Molecular docking study is highly relevant in order to predict potential targets of diseases as well as in designing effective drugs for pharmaceutical industry.