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

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.