Docking studies typically involve the following steps: 1. Preparation of the receptor and ligand structures: This involves obtaining the 3D structures of the enzyme and the substrate, which can be sourced from databases like the Protein Data Bank (PDB). 2. Grid generation: A grid is created around the active site of the enzyme to limit the search area for potential binding sites. 3. Docking simulation: The ligand is systematically positioned in the active site, and its interactions with the receptor are evaluated using scoring functions. 4. Analysis of results: The best docking poses are selected based on their scores, and further analysis is conducted to understand the binding interactions.
