%0 Journal Article %T Molecular modeling of interactions between tetrahydroprotoberberines and dopamine receptors %A Tang Yun %A Chen Kai-Xian %A Jiang Hua-Liang %A Jin Guo-Zhang %A Ji Ru-Yun %J Acta Pharmacologica Sinica %D 2016 %B 2016 %9 %! Molecular modeling of interactions between tetrahydroprotoberberines and dopamine receptors %K %X "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. " %U http://www.chinaphar.com/article/view/6241 %V 17 %N 1 %P 8-12 %@ 1745-7254