集成技术2025，Vol.14Issue(4)：54-70,17.DOI:10.12146/j.issn.2095-3135.20250317001
基于计算方法发现β2-肾上腺素受体短效激动剂
Discovery of Short-Acting β2-Adrenergic Receptor Agonists Based on Computational Methods
张思尧 1吴晨阳 1Horst Vogel 2袁曙光3
作者信息
- 1. 中国科学院深圳先进技术研究院 深圳 518055||中国科学院大学 北京 100049
- 2. 中国科学院深圳先进技术研究院 深圳 518055||深圳理工大学 药学院 深圳 518055||洛桑联邦理工学院 化学科学与工程研究所 洛桑 1015
- 3. 深圳阿尔法分子科技有限责任公司 深圳 518055
- 折叠
摘要
Abstract
G protein-coupled receptors constitute a crucial superfamily of membrane proteins that play a pivotal role in cellular signal transduction and serve as primary targets in contemporary drug development.The β2-adrenergic receptor,a representative member of class A G protein-coupled receptors,is a critical target in the therapeutic management of respiratory diseases.Despite the availability of several β2-adrenergic receptor agonists in clinical practice,there remains a substantial need for optimization concerning drug safety,efficacy,and receptor selectivity.In this study,a virtual screening approach was utilized to effectively identify β2-adrenergic receptor agonists from a compound library comprising 19 million molecules.Through comprehensive cellular assays and in vivo pharmacokinetic evaluations,a novel short-acting agonist with an EC50 value of 0.86 nmol/L was discovered,presenting a promising candidate for the development of next-generation treatments for respiratory diseases.关键词
虚拟筛选/G蛋白偶联受体/β2-肾上腺素受体/药物发现Key words
virtual screening/G protein-coupled receptors/β2-adrenergic receptor/drug discovery分类
医药卫生引用本文复制引用
张思尧,吴晨阳,Horst Vogel,袁曙光..基于计算方法发现β2-肾上腺素受体短效激动剂[J].集成技术,2025,14(4):54-70,17.
