Discovery of Novel Biased Opioid Receptor Ligands through Structure‐Based Pharmacophore Virtual Screening and Experiment

ChemMedChem ◽  
2019 ◽  
Vol 14 (20) ◽  
pp. 1783-1794
Author(s):  
Pyeonghwa Jeong ◽  
Soo‐Kyung Kim ◽  
Quanjie Li ◽  
Su‐jin Oh ◽  
Seonil Son ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Opioid Receptor ◽  
Receptor Ligands ◽  
Opioid Receptor Ligands

Fluorescent opioid receptor ligands as tools to study opioid receptor function

2021 ◽  
pp. 107132
Author(s):  
Despina Giakomidi ◽  
Mark F. Bird ◽  
Remo Guerrini ◽  
Girolamo Calo ◽  
David G. Lambert
Keyword(s):  
Opioid Receptor ◽  
Receptor Function ◽  
Receptor Ligands ◽  
Opioid Receptor Ligands

scholarly journals Delta opioid receptor ligands modulate anxiety-like behaviors in the rat

2006 ◽  
Vol 147 (8) ◽  
pp. 864-872 ◽  
Author(s):  
Shane A Perrine ◽  
Brian A Hoshaw ◽  
Ellen M Unterwald
Keyword(s):  
Opioid Receptor ◽  
Delta Opioid Receptor ◽  
Receptor Ligands ◽  
Opioid Receptor Ligands

Effect of the tyramine fragment of opioid receptor ligands on their agonist and antagonist properties

2006 ◽  
Vol 40 (5) ◽  
pp. 254-260 ◽  
Author(s):  
N. E. Kuz’mina ◽  
E. S. Osipova ◽  
V. S. Kuz’min ◽  
V. B. Sitnikov
Keyword(s):  
Opioid Receptor ◽  
Receptor Ligands ◽  
Opioid Receptor Ligands ◽  
Agonist And Antagonist

scholarly journals Internalization and trafficking of opioid receptor ligands in rat cortical neurons

Synapse ◽  
2001 ◽  
Vol 43 (2) ◽  
pp. 102-111 ◽  
Author(s):  
Mao-Cheng Lee ◽  
Catherine M. Cahill ◽  
Jean-Pierre Vincent ◽  
Alain Beaudet
Keyword(s):  
Opioid Receptor ◽  
Cortical Neurons ◽  
Receptor Ligands ◽  
Opioid Receptor Ligands ◽  
Rat Cortical Neurons

Synthesis and activity profiles of bivalent [Leu5]enkephalin-α-oxymorphamine hybrid opioid receptor ligands

Peptides ◽  
1988 ◽  
pp. 505-507 ◽  
Author(s):  
Peter W. Schiller ◽  
Thi M.-D. Nguyen ◽  
Carole Lemieux ◽  
Dennis L. Larson ◽  
Guiseppe Ronsisvalle ◽  
...  
Keyword(s):  
Opioid Receptor ◽  
Receptor Ligands ◽  
Opioid Receptor Ligands

scholarly journals Molecular Modeling of µ Opioid Receptor Ligands with Various Functional Properties: PZM21, SR-17018, Morphine, and Fentanyl—Simulated Interaction Patterns Confronted with Experimental Data

Molecules ◽  
2020 ◽  
Vol 25 (20) ◽  
pp. 4636 ◽  
Author(s):  
Sabina Podlewska ◽  
Ryszard Bugno ◽  
Lucja Kudla ◽  
Andrzej J. Bojarski ◽  
Ryszard Przewlocki
Keyword(s):  
Molecular Modeling ◽  
G Protein ◽  
Opioid Receptor ◽  
Pearson Correlation ◽  
Interaction Patterns ◽  
Receptor Ligands ◽  
Opioid Receptor Ligands ◽  
Dynamics Simulations

Molecular modeling approaches are an indispensable part of the drug design process. They not only support the process of searching for new ligands of a given receptor, but they also play an important role in explaining particular activity pathways of a compound. In this study, a comprehensive molecular modeling protocol was developed to explain the observed activity profiles of selected µ opioid receptor agents: two G protein-biased µ opioid receptor agonists (PZM21 and SR-17018), unbiased morphine, and the β-arrestin-2-biased agonist, fentanyl. The study involved docking and molecular dynamics simulations carried out for three crystal structures of the target at a microsecond scale, followed by the statistical analysis of ligand–protein contacts. The interaction frequency between the modeled compounds and the subsequent residues of a protein during the simulation was also correlated with the output of in vitro and in vivo tests, resulting in the set of amino acids with the highest Pearson correlation coefficient values. Such indicated positions may serve as a guide for designing new G protein-biased ligands of the µ opioid receptor.

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