摘要
金属酶是指含功能必需和(或)结构必需金属离子的酶的统称,广泛参与关键生理和病理过程,是非常重要的药物作用靶标群。金属结合位点的电子和几何结构具有复杂性、多变性和动态性等特点,使得计算机辅助药物设计存在挑战性。本文综述金属结合药效团,基于结构的药物设计,人工智能等策略应用于金属酶靶向药物发现的研究进展、优势和面临挑战,期望能为金属酶靶向创新药物研发提供借鉴和思考。
Metalloenzyme is a generic term normally used for the enzymes containing functionally and/or structurally essential metal ions,which are widely involved in key physiological and pathological processes,and are a colony of important drug targets.Electronic and geometric structures of metal-binding sites usually have complicated,flexible,dynamic features,which make computer-aided drug design more challenging.This paper summarizes the research progress,strengths and challenges for metal-binding pharmacophores,structure-based drug design,and artificial intelligence used in metalloenzyme-targeted drug discovery,with the hope to provide reference and reflection for high-efficient innovative drug discovery targeting metalloenzymes.
作者
余俊霖
李国菠
YU Junlin;LI Guobo(West China School of Pharmacy,Sichuan University,Chengdu 610041,China)
出处
《中国现代应用药学》
CAS
CSCD
北大核心
2022年第21期2828-2833,共6页
Chinese Journal of Modern Applied Pharmacy
基金
国家自然科学基金项目(82122065,82073698,81874291)
四川省科技厅国际合作项目(2022YFH0027)。
关键词
金属酶
药效团
人工智能
药物发现
分子动力学
metalloenzyme
pharmacophore
artificial intelligence
drug discovery
molecular dynamics
