AUTHOR=Zhao Bangyi , Li Wei , Sun Lijie , Fu Wei 

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

JOURNAL=Frontiers in Chemistry

VOLUME=8

YEAR=2020

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2020.00335

DOI=10.3389/fchem.2020.00335

ISSN=2296-2646

ABSTRACT=<p>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.</p>