基于网络药理学和高分辨质谱分析半夏厚朴汤潜在药效成分  

Analysis of the potential active ingredients of Banxia Houpu Decoction based on network pharmacology and high-resolution mass spectrometry

作　　者：生立嵩[1] 苏酩[1] 谢亚欣 张新军[1] 彭丽 许祚芝 刘善新[1] SHENG Li-song;SU Ming;XIE Ya-xin;ZHANG Xin-jun;PENG Li;XU Zuo-zhi;LIU Shan-xin(Shandong Academy of Chinese Medicine,Jinan 250014,China;Pharmacy School,Shandong University of Traditional Chinese Medicine,Jinan 250355,China;Department of Quality Control,Huarun Shuanghe Pharmaceutical(Jinan)Co.,Ltd.,Jinan 250200,China)

机构地区：[1]山东省中医药研究院,山东济南250014 [2]山东中医药大学药学院,山东济南250355 [3]华润双鹤利民药业(济南)有限公司质量部,山东济南250200

出　　处：《山东科学》2022年第2期46-53,共8页Shandong Science

基　　金：山东省重大科技创新工程(2020CXGC0105005-04);山东省重点研发计划(2018GSF119001,2018GSF119023);山东省中医药发展计划(2020M028,2020M029,2019-0289,2019-0291)。

摘　　要：以系统药理学方法寻找半夏厚朴汤可能的作用靶点,以分子对接方法对半夏厚朴汤中化合物进行虚拟筛选打分。采用高分辨质谱,研究不同提取方法下半夏厚朴汤的成分及含量。结果表明:基于药效成分的整合药理学共筛选出4个靶点,虚拟筛选评分中活性较高的物质以黄酮类化合物为主;高分辨质谱数据显示,提取物中主要有黄酮和三萜酸类化合物。半夏厚朴汤主要对炎症相关以及神志病有关靶点发挥作用,这与本方的临床应用吻合。质谱离子流峰面积与亲和能加和赋权结果提示,发挥药效的主要物质基础可能是黄酮和三萜酸的组合物。A systematic pharmacology approach was used to detect the potential targets of Banxia Houpu Decoction, and a molecular docking software was used to virtually screen and score the compounds in the decoction. High-resolution mass spectrometry was used to study the composition and ingredients of Banxia Houpu Decoction obtained by different extraction methods. A total of four targets were screened based on the integrated pharmacology of pharmacodynamic components. The substances with a high activity as per the virtual screening score were mainly flavonoids. High-resolution mass spectrometry data showed that the extracts mainly contain flavonoids and triterpenoids. The main action of Banxia Houpu Decoction on inflammation-related and psychoneural-related targets is consistent with its clinical application. The main active ingredients responsible for the drug′s effect may be a combination of flavonoids and triterpenoids.

关 键 词：半夏厚朴汤 高分辨质谱 虚拟筛选 黄酮 三萜酸 

分 类 号：R285[医药卫生—中药学]