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

被引：4

作者：

Zhao, Bangyi ^{[1
]}

Li, Wei ^{[1
]}

Sun, Lijie ^{[2
]}

Fu, Wei ^{[1
]}

机构：

[1] Fudan Univ, Sch Pharm, Dept Med Chem, Shanghai, Peoples R China

[2] Shijiazhuang 4 Pharmaceut Co Ltd, Shijiazhuang Econ & Technol Dev Zone, Shijiazhuang, Hebei, Peoples R China

来源：

FRONTIERS IN CHEMISTRY | 2020年 / 8卷

基金：

中国国家自然科学基金; 上海市科技启明星计划;

关键词：

opioid receptor; analgesics; computer-aided drug design; molecular dynamics; agonist mechanism; G-protein-biased activation; ACCELERATED MOLECULAR-DYNAMICS; RECEPTOR AGONISTS; CRYSTAL-STRUCTURE; BINDING-SITE; MODULATION; DOCKING; COMPLEX; DESIGN; POTENT; MODEL;

D O I：

10.3389/fchem.2020.00335

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页数：10

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