Docking

Protein Docking Is The Process Of Bringing Two Biological Macromolecules, Such As Proteins, Into Close Proximity And Determining Their Most Likely Binding Conformation. This Process Plays An Important Role In Drug Development Because Drugs (Small Molecules) Interact With Proteins (Large Molecules) To Exert Their Biological Effects. In The Drug-Development Process, Researchers Need To Know How The Drug Molecule Binds To The Target Protein And How This Binding Affects The Protein’s Ability To Function. Protein Docking Determines Both The Type Of Interaction (Hydrogen Bonding, Hydrophobic, Ionic, Van Der Waals Etc.) And The Precise Binding Conformation Between Two Proteins. Several Techniques Used For Protein Docking, Such As Rigid-Body Docking, Shape Complementarity-Based Docking, Pharmacophore-Driven Docking And Co-Crystallography-Based Docking. Rigid-Body Docking Is The Simplest Type Of Protein Docking, By Using A Search Algorithm, And It Considers Both The Spatial And Electrostatic Properties Of The Two Molecules. Shape Complementarity-Based Docking Uses Surface Shape Complementarity To Calculate The Binding Energy Between Two Proteins, And Can Be Used As A Substitute For Rigid-Body Docking. Pharmacophore-Driven Docking Employs Prediction Of Drug Sites On The Target Protein, And Is Useful For Lead-Drug Optimization. Co-Crystallography-Based Docking Relies On Co-Crystallized Ligand-Protein Complexes To Determine The Binding Affinity Of An Unknown Ligand To The Target Protein. Overall, Protein Docking Is An Important Tool For Drug Discovery And Development. By Determining The Binding Conformation Between Two Proteins, Researchers Can Better Understand The Mechanism Of Action Of The Drug Molecule And Gain Insight Into How A Drug Can Be Modified To Enhance Its Therapeutic Efficacy.