Komal Chauhan* and Krishan Kumar
In the field of molecular modeling, Molecular Docking is the computational modeling of the structure of complexes formed by two or more interacting molecules. The goal of molecular docking is the prediction of the three-dimensional structures of interest. Molecular docking has become a progressively important tool for drug discovery. Molecular docking and molecular dynamics simulations are widely used in combination to predict the binding modes and stability of different protein-ligand systems. Protein-ligand interaction is an imperative subject in structure-based drug design and protein function prediction process. With advancements in computational power, molecular dynamics simulation is now a fundamental tool for investigative bio-molecular assemblies at the atomic level. In this review, I have focused on protein-ligand interactions using molecular docking, virtual screening, and molecular dynamics simulations. Here, I covered an overview of the available methods for molecular docking and molecular dynamics simulations, and their advancement and applications in the area of modern drug discovery, in medicinal plants. Molecular docking and molecular dynamics simulations are widely used in combination to predict the binding modes and stability of different protein-ligand systems. Protein-ligand interaction is an imperative subject in structure-based drug design and protein function prediction process. With advancements in computational power, molecular dynamics simulation is now a fundamental tool for investigative bio-molecular assemblies at the atomic level.
