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

Bangyi Zhao, Wei Li, Lijie Sun, Wei Fu
2020 Frontiers in Chemistry  
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
more » ... ptors for the discovery of new analgesics, the structural basis of receptor subtype selectivity, agonist interaction mechanism, and biased signaling mechanism.
doi:10.3389/fchem.2020.00335 pmid:32500054 pmcid:PMC7242749 fatcat:aohqt6wzsjap3n4wrnkrwkegty