摘要
目的中药复方锦红汤由蒲公英[Taraxacum mongolicum Hand.-Mazz.(Taraxacum)]、大黄[RheumofficinaleBaill.(RheiRhizome)]、大血藤[Sargentodoxacuneata(Oliv.)Rehd.etWils.(Sargentodoxaceae)]三味中药组成,具有清热解毒、活血消痈的功效,临床上对感染性炎症方面的疾病具有显著治疗作用。本研究旨在揭示复方锦红汤中关键的药效物质基础和作用机制。方法首先基于液质联用的方法鉴定锦红汤及复方内各单味药的化学成分,进行初步分析。然后通过TCMSP数据库、STRING和Cytoscape平台对主要活性成分潜在作用的靶基因进行筛选和预测,最后运用AutoDockVina和PyMol软件对锦红汤中的关键活性成分与靶点蛋白质相互作用中的核心蛋白进行分子对接验证,并最终生成分子对接模型图。采用Zorbax Eclipse C_(18)色谱柱(2.1 mm×100 mm,1.8μm);以0.1%甲酸水溶液(A)和纯乙腈(B)为流动相,梯度洗脱;采用正、负离子同时检测模式整理数据并结合相关文献报道对锦红汤中成分进行初步分析。结果共分离与鉴定出锦红汤中43个化合物,其中来自大黄的化学成分最多。主要成分类型包括羧酸类、苯类和黄酮类化合物为主。并进一步发现锦红汤治疗疾病的靶点主要与调节免疫、细胞增殖和凋亡以及炎症相关。结论液质联用的方法可以准确、快速鉴定出锦红汤中主要化学成分,预测出主要活性成分可能作用的靶基因,预测其互相干预使锦红汤发挥其药理作用。本实验也为锦红汤治疗疾病提供了理论基础。
Objective The traditional Chinese medicine compound Jinhong decoction consists of Taraxacum mongolicum Hand.-Mazz.(Taraxacum),Rheum officinale Baill.(Rhei Rhizome)and Sargentodoxa cuneata(Oliv.)Rehd.et Wils.(Sargentodoxaceae),and has the effect of clearing heat,resolving toxin,quickening the blood,and dispersing welling-abscess.And now it performs the significant function in diseases about infective inflammation in clinic.This study aims to reveal the key pharmacodynamic substance and mechanism.Methods The chemical constituents of Jinhong decoction and every single drug were identified by high-performance liquid chromatography-mass spectrometry(HPLC-MS).The potential target genes of the main active constituents were predicted by TCMSP,STRING,and Cytoscape platforms.Finally,AutoDockVina and PyMol software were used to verify the molecular docking between the key active ingredients in Jinhong decoction and the corn protein in PPI.A Zorbax Eclipse C18(2.1 mm×100 mm,1.8μm)was used as the chromatographic column to elute with acetonitr ile-0.1%formic acid as mobile phase gradient.The chemical constituents of Jinhong decoction and every single drug were collected in both positive and negative ion modes which aim to preliminarily analyze according to related reports.Results A total of 43 compounds were isolated and identified in Jinhong decoction.And Rhei Rhizome has the chemical components are more than Sargentodoxaceae and Taraxacum.The chemical constituents in Jinhong decoction have been well isolated and identified.The main component types include carboxylic acids,benzenes and flavonoids.Furthermore,it was found that the targets of Jinhong decoction in the treatment of diseases were mainly related to the regulation of immunity,cell proliferation,apoptosis and inflammation Conclusion The method is accurate and rapid for the identification of the main chemical constituents in Jinhong decoction,which can be used for scientific research and the identification of other medicinal materials.In addition,the target genes that the main active constituents were predicted,and their mutual intervention was predicted to make Jinhong decoction play its pharmacological role.This experiment also provides a theoretical basis for Jinhong decoction to treat diseases.
作者
丁凯悦
黄嘉彧
霍晓奎
李思琪
张琳
马骁驰
方邦江
Ding Kaiyue;Huang Jiayu;Huo Xiaokui;Li Siqi;Zhang Lin;Ma Xiaochi;Fang Bangjiang(Academy of Integrative Medicine,Dalian Medical University,Dalian 116044,China;College of Pharmacy,Dalian Medical University,Dalian 116044,China;Longhua Hospital Affiliated to Shanghai University of Traditional Chinese Medicine,Shanghai 200032,China)
出处
《世界科学技术-中医药现代化》
CSCD
北大核心
2022年第9期3375-3383,共9页
Modernization of Traditional Chinese Medicine and Materia Medica-World Science and Technology
基金
国家科学技术部国家重点研发计划重点专项项目(2018YFC1705900):基于“截断扭转”策略的中医药防治脓毒症循证评价及效应机制研究,负责人:方邦江
关键词
锦红汤
液质联用
总离子流
成分鉴定
脓毒症
靶点蛋白
分子对接
Jinhong decoction
HPLC-MS
Total ion chromatogram
Component identification
Sepsis
Target protein
Molecular docking
作者简介
通讯作者:方邦江,博士,教授,主要研究方向:中医药减少/代替抗生素治疗研究。
