虚拟筛选技术在中药研究中的应用

Application of virtual screening technology in the research of traditional Chinese medicine

目的:研究虚拟筛选技术在中药研究中的应用及其进展,为虚拟筛选在中药研究中的进一步应用提供参考和借鉴。方法:以“虚拟筛选”、“中药”、“分子对接”、“机器学习”、“药效团”、“分子相似性”、“配伍规律”等为关键词,组合查询从“中国知网”建库以来相关的文献,并利用“万方”、“维普”和“谷歌学术”等查找论文进行补充,对虚拟筛选在中药研究各子领域中的应用现状进行综述。结果:共检索到相关有效文献315篇。发现虚拟筛选在中药研究的应用主要集中在中药治疗疾病的作用机制、中药治疗疾病的物质基础、探索新的中药治疗疾病办法、中药配伍规律和协同机制、药物归纳分析、中药毒性研究等6个方面,其中以中药治疗疾病的作用机制和中药治疗疾病的物质基础的研究最多。在虚拟筛选的技术使用上,以分子对接技术应用最为广泛,其他的主要技术手段有药效团模型、分子相似性搜索、机器学习等。在常用的数据库或平台上,主要有TCMSP,STRING,DAVID等16个。结论:虚拟筛选技术在中药研究各子领域中应用广泛且研究成果显著,可为中医药现代化研究提供有力的技术支持。

Objective:To study the application and progress of virtual screening in the research of traditional Chinese medicine,in order to provide reference for its further application.Methods:Using“virtual screening”,“traditional Chinese medicine”,“molecular docking”,“machine learning”,“pharmacophore”,“molecular similarity”and“compatibility law”as the key words,the relevant literature was retrieved since the establishment of CNKI,combined with the references found in“Wanfang”,“Weipu”and“Google academic”as supplement.This article summarizes the application status of virtual screening in various sub fields of traditional Chinese medicine research.Results:A total of 315 effective literatures were retrieved,finding that the application of virtual screening in the research of traditional Chinese medicine mainly focuses on six aspects,which are mechanisms,material basis,and new methods of exploration,compatibility law and synergy mechanism,toxicity,and the induction and analysis of drugs.Among them,there are the most records for the research on the mechanism and the material basis of traditional Chinese medicine in the treatment of diseases.In the use of virtual screening technology,the most widely used technology is molecular docking.Other common research methods include pharmacophore model,molecular similarity search,and machine learning,etc.More than 16 databases or platforms are mainly used,such as TCMSP,STRING,and DAVID.Conclusion:The technical method of virtual screening is widely used in various sub-fields of traditional Chinese medicine research.The researches obtained remarkable achievement,which provide strong technical support for the modernization of traditional Chinese medicine.