Molecular docking: A potential tool for Drug Designing, Docking Simulation and Redocking

Abstract

Various infectious diseases are found to be prevalent globally, most of which are drug-resistant. Many new approaches and advancements are carried out in this scientific community to treat the same by discovering newer drugs. One such novel method is Molecular Docking. It has emerged as a powerful computational tool in drug design, enabling the prediction of binding interfaces between small molecules (ligands) and target proteins (receptors). Molecular docking contributes significantly to modern drug discovery, particularly in lead optimization, hit identification, and studying DNA-drug interactions. It offers a three-dimensional perspective, making it a cost-effective, safe, and user-friendly technology.

Additionally, one of its advantages lies in adjusting the flexibility of the system under study. This article comprehensively reviews molecular docking techniques, focusing on docking simulations and the crucial aspect of redocking for validation. Through redocking experiments, researchers can enhance the accuracy and reliability of docking methodologies, facilitating the discovery and optimization of potential drug candidates.