@article{APS6776,
author = {Suo-Bao Rong and Hua-Liang Jiang and Zhi-Qiang Chi and Kai-Xian Chen and You-Cheng Zhu and Ru-Yun Ji},
title = {Molecular modeling of interaction between delta opioid receptor and 3-methylfentanylisothiocyanate},
journal = {Acta Pharmacologica Sinica},
volume = {18},
number = {3},
year = {2016},
keywords = {},
abstract = {AIM: To construct a 3D structural model of delta opioid receptor (delta OR) and
study its interaction with 3-methylfentanylisothiocyanate (SuperFIT).
METHODS: Using the bacteriohodopsin as a template, the 3D structure of delta OR
was modeled; SuperFIT was docked into its inside.
RESULTS: The interaction model between delta OR and (3R, 4S)-SuperFIT was
achieved, in which the important binding sites possibly were Asp128, Ser106,
Phe104, Tyr308, and Pro315. Asp128 formed the electrostatic and hydrogen-binding
interactions with the protonated nitrogen on piperidine of the ligand. Ser106
formed the electrostatic interaction with the N atom of isothiocyano group of the
ligand; whereas Phe104, Tyr308, and Pro315 formed the hydrophobic interactions
with the S atom of isothiocyano group. In addition, there were some other
interactions between delta OR and the ligand.
CONCLUSION: The residues Phe104, Tyr308, Pro315, and Ser106 of delta OR are
crucial to the delta selectivity of the ligand, which is beneficial for designing
novel delta-selective ligand.},
issn = {1745-7254}, url = {http://www.chinaphar.com/article/view/6776}
}