TY - JOUR AU - Tang Yun AU - Chen Kai-Xian AU - Jiang Hua-Liang AU - Jin Guo-Zhang AU - Ji Ru-Yun PY - 2016 TI - Molecular modeling of interactions between tetrahydroprotoberberines and dopamine receptors JF - Acta Pharmacologica Sinica; Vol 17, No 1 (January 1996): Acta Pharmacologica Sinica Y2 - 2016 KW - N2 - "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. " UR - http://www.chinaphar.com/article/view/6241