TY - JOUR
T1 - Using LeDock as a docking tool for computational drug design
AU - Liu, Ni
AU - Xu, Zhibin
N1 - Publisher Copyright:
© Published under licence by IOP Publishing Ltd.
PY - 2019/2/25
Y1 - 2019/2/25
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85063384468&partnerID=8YFLogxK
U2 - 10.1088/1755-1315/218/1/012143
DO - 10.1088/1755-1315/218/1/012143
M3 - Conference article
AN - SCOPUS:85063384468
SN - 1755-1307
VL - 218
JO - IOP Conference Series: Earth and Environmental Science
JF - IOP Conference Series: Earth and Environmental Science
IS - 1
M1 - 012143
T2 - 2018 International Conference on Civil, Architecture and Disaster Prevention, ICCADP 2018
Y2 - 19 October 2018 through 21 October 2018
ER -