摘要
目的采用网络药理学及分子对接等生物信息技术研究荆防颗粒治疗冠状病毒感染性疾病的机制。方法在TCMIP、TCMSP数据库中查询荆防颗粒药材的性味归经及成分,并通过Pub Chem、Swiss Target Prediction数据库得到成分对应的靶点信息;在Gene Cards数据库中收集冠状病毒相关靶点。成分靶点和疾病靶点交集后使用DAVID数据库对共有靶点进行富集分析。利用Cytoscape 3.7.2软件绘制"药材-成分-共有靶点"网络图,筛选荆防颗粒中的主要活性成分与关键靶点进行分子对接验证。结果共获得荆防颗粒活性成分139个,与冠状病毒共同的靶点27个,GO分析和KEGG信号通路发现,荆防颗粒治疗冠状病毒感染性疾病主要涉及癌症信号通路、MAPK信号通路、PI3K-Akt信号通路、TNF信号通路。成功构建了"药材-成分-共有靶点"网络,分子对接结果显示该网络中的关键成分如β-谷甾醇、啤酒甾醇、异鼠李素、橙皮素、木犀草素等与关键靶点VEGFA、IL6、TNF、PPARγ、APP、ACE2及SARS-Co V-23CL水解酶的亲和力较好。结论荆防颗粒通过多味中药配伍发挥治疗冠状病毒感染性疾病的作用,其抗冠状病毒感染机制可能是通过β-谷甾醇、啤酒甾醇、异鼠李素、橙皮素、木犀草素等成分作用于VEGFA、IL6、TNF、PPARγ、APP等靶点,调控癌症信号通路、MAPK信号通路、PI3K-Akt信号通路、TNF信号通路实现。
Objective To explore the mechanism of Jingfang Granule in treatment of corona virus infection through biological information technology based on network pharmacology and molecular docking.Methods The databases of TCMIP and TCMSP were used to summarize the flavor and meridian tropism and active compounds of Jingfang Granule,and the potential targets of active compounds were searched by PubChem and SwissTargetPrediction.The corona virus targets were collected from the Gene Cards database.And common targets were enriched and analyzed by DAVID database after the intersection of the compounds targets and the disease targets.Then the network of"TCM-Ingredients-Common targets"was established by Cytoscape 3.7.2,the main active components and key targets were screened for molecular docking.Results Totally 139 active components of Jingfang Granule and 27 common targets were obtained.GO enrichment analysis and KEGG enrichment analysis found that the pathways in cancer,MAPK signaling pathway,PI3K-Akt signaling pathway,TNF signaling pathway were the main pathways of Jingfang Granule in treatment of corona virus infection.The network of"TCM-Ingredients-Common targets"was successfully constructed,and results of molecular docking showed that the main components in this network such asβ-sitosterol,cerevisterol,isorhamnetin,hesperetin,and luteolin etc.,have good affinity with key targets of VEGFA,IL6,TNF,PPARγ,APP,ACE2,and SARS-Co V-23 CL hydrolase.Conclusion Jingfang Granule treats corona virus infectious diseases through the compatibility of multiple traditional Chinese medicine.Its resistance to corona virus infection may be through theβ-sitosterol,cerevisterol,isorhamnetin,hesperetin,and luteolin act on the VEGFA,IL6,TNF,PPARγ,APP and other targets,and then affects the pathways in cancer,MAPK signal pathway,PI3K-Akt signal pathway,TNF signal pathways to achieve.
作者
陈文璐
张怡萍
牟艳芳
李莎莎
叶士莉
支运霞
张贵民
CHEN Wen-lu;ZHANG Yi-ping;MU Yan-fang;LI Sha-sha;YE Shi-li;ZHI Yun-xia;ZHANG Gui-min(The Second Affiliated Hospital of Guangzhou University of Chinese Medicine,Guangzhou 510120,China;State Key Laboratory of Generic Manufacture Technology of Chinese Traditional Medicine,Linyi 276000,China)
出处
《中草药》
CAS
CSCD
北大核心
2020年第15期3937-3951,共15页
Chinese Traditional and Herbal Drugs
基金
山东省重大科技创新工程项目(2017CXGC1308):基于数据挖掘和药效成分定向快速分离技术单元的中医药抗病毒成分筛选关键技术研究
山东省重大科技创新工程项目(2018CXGC1305):基于精细化生产和临床精准给药的中医经方现代制剂研发及关键技术研究。
关键词
荆防颗粒
冠状病毒
网络药理学
分子对接
作用机制
Jingfang Granule
corona viruses
network pharmacology
molecular docking
mechanism of action
