The Use of Computational Approaches in the Discovery and Mechanism Study of Opioid Analgesics

Opioid receptors that belong to class A G protein-coupled receptors (GPCRs) are vital in pain control. In the past few years, published high-resolution crystal structures of opioid receptor laid a solid basis for both experimental and computational studies. Computer-aided drug design (CADD) has been...

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Bibliographic Details
Published in:Frontiers in chemistry 2020-05, Vol.8, p.335-335
Main Authors: Zhao, Bangyi, Li, Wei, Sun, Lijie, Fu, Wei
Format: Article
Language:English
Subjects:
agonist mechanism
analgesics
Chemistry
computer-aided drug design
G-protein-biased activation
molecular dynamics
opioid receptor
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Summary:Opioid receptors that belong to class A G protein-coupled receptors (GPCRs) are vital in pain control. In the past few years, published high-resolution crystal structures of opioid receptor laid a solid basis for both experimental and computational studies. Computer-aided drug design (CADD) has been established as a powerful tool for discovering novel lead compounds and for understanding activation mechanism of target receptors. Herein, we reviewed the computational-guided studies on opioid receptors for the discovery of new analgesics, the structural basis of receptor subtype selectivity, agonist interaction mechanism, and biased signaling mechanism.
ISSN:2296-2646
2296-2646
DOI:10.3389/fchem.2020.00335