摘要
目的筛选广金钱草挥发油抗炎作用的关键化学成分及靶标蛋白。方法采用水蒸气蒸馏法提取广金钱草中的挥发油,通过气相色谱-质谱联用法鉴定其化学成分,采用峰面积归一化法测定其化学成分的相对含量。基于中药系统药理学技术平台(Traditional Chinese Medicine Systems Pharmacology,TCMSP)建立小分子配体库,借助Swiss Target Prediction在线进行反向靶标预测,通过KOBAX 3.0筛选抗炎通路,采用分子对接技术(SYBYL 2.1)将关键小分子与瞬时受体电位(TRP)通路中的靶标蛋白进行能量匹配,基于Cytoscape3.5.1构建化学成分-靶标网络模型。结果从广金钱草挥发油中共检测出48个色谱峰,通过质谱库及文献检索确定33种化合物结构,占挥发油总量的90.1%。关键化学成分17个,共筛选出88个靶标蛋白,TRP通路包括11个潜在靶标。分子对接发现叶绿醇、三十一烷、法尼基丙酮和角鲨烯等为广金钱草挥发油发挥抗炎作用的关键化学成分。TPRV1、PRKCB和PRKCD为抗炎关键靶标蛋白。结论初步筛选了广金钱草挥发油抗炎的关键靶点及活性成分,为其产品的开发和应用提供理论依据。
Objective To screen out the key chemical constituents and target protein of essential oil of Desmodium styracifolium for its anti-inflammatory effect. Methods Steam distillation method was used to extract the volatile oils from D. styraci folium, and its chemical constituents were identified by GC-MS, and the relative content of chemical constituents was determined by peak area normalization. The small molecule ligand library was established based on Traditional Chinese Medicine Systems Pharmacology(TCMSP). Reverse target prediction was conducted online using Swiss Target Prediction, the anti-inflammatory pathways were screened by KOBAX 3.0, conducting energy match between the key small molecular and the target protein in the TRP channels by molecular docking(SYBYL2.1). Construction of chemical constituents-targets network model was based on Cytoscape 3.5.1. Results A total of 48 chromatographic peaks were detected from D. styracifolium volatile oils, and 33 kinds of compound structure were determined by searching in mass spectral database and document retrieval, which account for 90.1% of total volatile oils. There were 17 key chemical constituents, and 88 target proteins were selected. TRP channels included 11 potential targets. Through molecular docking, we found that the phytol, hentriacontane, farnesyl acetone, and squalene were the key anti-inflammatory chemical constituents of D. styraci folium volatile oils. TPRV1(transient receptor potential cation channel, subfamily V, member 1), PRKCB(protein kinase C, beta), and PRKCD(protein kinase C, delta)(degree > 10) are the key anti-inflammatory target protein. Conclusion We preliminarily select the key anti-inflammatory target and active constituents of D. styraci folium volatile oils from this study, and this research provides the theoretical basis for the development and application of its products.
作者
杨欣
李亚辉
李来来
刘明
钱海兵
YANG Xin;LI Ya-hui;LI La-lai;LIU Ming;QIAN Hai-bing(Guiyang College of Traditional Chinese Medicine,Guiyang 550002,China)
出处
《中草药》
CAS
CSCD
北大核心
2019年第1期134-141,共8页
Chinese Traditional and Herbal Drugs
基金
贵州省科技计划项目(黔科合平台人才[2017] 5735号-11)
2017年度贵阳中医学院博士启动项目(20170005)
贵州省普通高等学校特色重点实验室(黔教合KY字[2017] 006)
贵州省国内一流建设学科(中药学)(GNYL [2017] 008号)
关键词
广金钱草
挥发油
瞬时受体电位通路
分子对接
叶绿醇
三十一烷
法尼基丙酮
角鲨烯
Desmodium styracifolium (Osb.)Merr
volatile oil
TRP channels
molecular docking
phytol
hentriacontane
farnesyl acetone
squalene
