计算机虚拟筛选技术在中药苦味物质基础中的研究应用  

Application of virtual screening technology in the material basis study on bitter taste and bitter efficacy of traditional Chinese medicine

作　　者：葛改变 吴心悦 陈姣[2] 王源[1] 王荣荣 吴飞[1] GE Gai-bian;WU Xin-yue;CHEN Jiao;WANG Yuan;WANG Rong-rong;WU Fei(Engineering Research Center of Modern Preparation Technology of Traditional Chinese Medicine,Ministry of Education,Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China;Affiliated Hospital of Integrated Traditional Chinese and Western Medicine,Nanjing University of Chinese Medicine,Nanjing 210028,China;Taizhou Medical New&Hi-tech Industrial Development Zone,Master of Pharmacology,Taizhou 225300,China)

机构地区：[1]上海中医药大学中药现代制剂技术教育部工程研究中心,上海201203 [2]南京中医药大学附属中西医结合医院,南京210028 [3]泰州医药高新技术产业园,泰州225300

出　　处：《中国新药杂志》2022年第13期1273-1281,共9页Chinese Journal of New Drugs

基　　金：上海市卫生健康委员会科研基金资助项目(201940296)。

摘　　要：苦味是中药药性理论五味中药物占比最大的一味,具有苦味味道与苦味功效的双重含义,在疾病治疗方面应用广泛,因此采用现代化学手段和药理学知识探究中药苦味物质基础逐渐成为研究热点。基于苦味受体理论和网络药理学技术,计算机虚拟筛选技术因具有迅速筛选潜在的活性化合物以及阐述配体与受体结合方式的优点,逐步成为筛选中药活性物质的有效手段。本文综述了计算机虚拟筛选技术在中药苦味味道和苦味功效两方面物质基础研究中的应用进展,以期为后续中药苦味物质基础研究提供参考和思路。Bitterness accounts for the largest proportion of the five tastes of traditional Chinese medicine(TCM)theory,which has the dual meaning of bitter taste and bitter efficacy with widely used in the treatment of diseases.Therefore,the modern chemical and pharmacological methods were used to explore the material basis of bitterness of TCM,which has gradually become a research hotspot.Based on the theory of bitter taste receptor and network pharmacology techniques,with the advantages of rapid screening of potential effective compounds and illumination of the binding mode of ligands and receptors,virtual screening technology has gradually become effective means of screening the active substances of TCM.So far,virtual screening techniques include molecular docking,pharmacophore and machine learning.In this review,research progress on material basis of both bitter taste and bitter efficacy in TCM theory were summarized,in order to provide reference and ideas for the follow-up research on the material basis of bitter taste and bitter efficacy in TCM theory.

关 键 词：虚拟筛选 苦味中药 物质基础 苦味味道 苦味功效 

分 类 号：R932[医药卫生—生药学]