Molecular modeling of interaction between delta opioid receptor and 3-methylfentanylisothiocyanate
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.
Keywords:
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.