@article{APS6241,
author = {Yun Tang and Kai-Xian Chen and Hua-Liang Jiang and Guo-Zhang Jin and Ru-Yun Ji},
title = {Molecular modeling of interactions between tetrahydroprotoberberines and dopamine receptors},
journal = {Acta Pharmacologica Sinica},
volume = {17},
number = {1},
year = {2016},
keywords = {},
abstract = {\"AIM: To build up the structure models of dopamine receptors, then combined with the receptor models, to investigate the action mechanism of tetrahydroprotoberberines (THPB) on dopamine receptors at the molecular level.
METHODS: Using the three-dimensional structure of bacteriorhodopsin as a template, we have constructed dopamine D1 and D2 receptor models on computer. l-Stepholidine was selected as the leading compound of THPB and docked into D1 and D2 receptor active sites.
RESULTS: After manual adjustment and energy minimization, the ligand-receptor interaction models were achieved. Based on these models, the possible action mechanism of THPB on dopamine receptors was suggested that the protonated N atom of THPB form electrostatic interaction and hydrogen-bonding interaction with residue Asp in TM3 of the receptor, the two substituents in D ring of THPB form hydrogen-bonding interactions with two Ser residues in TM5 of the receptor, and the aryl groups form pi-pi interactions with some aryl residues of the receptor around ligand.
CONCLUSION: Our ligand-receptor interaction models should be helpful for rational design of more potent drugs.
\"},
issn = {1745-7254}, url = {http://www.chinaphar.com/article/view/6241}
}