Molecular Docking and Simulation in Drug Discovery: A Review

Abstract

Drug discovery is a complex, time-consuming, and costly process that requires the identification and optimization of potential therapeutic compounds. In recent years, computational approaches such as molecular docking and molecular dynamics (MD) simulation have significantly transformed modern drug design. These techniques, which fall under the domain of Computer-Aided Drug Design (CADD), provide efficient and cost-effective strategies for analyzing molecular interactions and predicting drug behavior.Molecular docking is widely used to predict the binding orientation and affinity of ligands toward target proteins, thereby facilitating the identification of promising lead compounds. On the other hand, molecular dynamics simulation provides detailed insights into the structural flexibility, stability, and dynamic behavior of biomolecular systems under physiological conditions. Additionally, structure-based and ligand-based drug design approaches further enhance the efficiency of identifying and optimizing drug candidates.The integration of molecular docking with MD simulation has emerged as a powerful strategy, combining the speed of docking with the accuracy of dynamic simulations. This combined approach improves the reliability of predicting protein-ligand interactions and reduces the need for extensive experimental validation. Overall, these computational tools play a crucial role in accelerating the drug discovery process, minimizing costs, and enhancing the success rate of developing effective therapeutic agents.