Using LeDock as a docking tool for computational drug design

2018 International Conference on Civil, Architecture and Disaster Prevention

土木建筑工程

Liu, Ni^1 ; Xu, Zhibin^1

School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing

100081, China^1

关键词: Attractive interactions;    Computer aided drug design;    Docking process;    Drug development;    Molecular docking;    Receptor ligands;    Receptor targets;    Windows version;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/218/1/012143/pdf
DOI  :  10.1088/1755-1315/218/1/012143

学科分类：土木及结构工程学

来源: IOP

【 摘 要 】

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.