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.
作者
生立嵩
苏酩
谢亚欣
张新军
彭丽
许祚芝
刘善新
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)
出处
《山东科学》
CAS
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)。
关键词
半夏厚朴汤
高分辨质谱
虚拟筛选
黄酮
三萜酸
Banxia Houpu Decoction
high-resolution mass spectrometry
virtual screening
flavonoids
triterpenoids