Using LeDock as a docking tool for computational drug design

Abstract

Computer-aided drug design (CADD) is an emerging tool for research and drug development process as it reduces the time taken for the process of drug development and expense. Molecular docking technology, as one of the main method, has been widely used in many fields of drug development. Based on the dopamine D₃ receptor target, this paper describes the method of molecular docking using LeDock software (Windows version) in combination with the docking process of eticlopride ligand and D3 receptor. This method can predict the binding mode of ligands to proteins, including binding energy, binding sites and attractive interactions types. Four representative D₃ receptor ligands, including BP897, NGB2904, FAUC365 and SB277011A, were respectively docked with D₃ receptor by this method. By analyzing the docking results, we can conclude that the molecular docking method using LeDock software plays an important role in the drug design process.