摘要
目的基于网络药理学和分子对接技术探讨五味子治疗慢性咳嗽的关键成分和潜在作用机制.方法通过TCMSP数据库筛选五味子的活性成分及相应靶点,运用TTD、DisGeNET和DrugBank数据库收集咳嗽靶点集,再通过Venny平台筛选五味子活性成分和咳嗽的相关交集靶点.利用String网络平台和Cytoscape 3.8.2软件构建相关网络图及直方图,并得到关键靶点,通过Webgestalt网站对关键靶点进行KEGG和GO的富集分析.利用AutoDock Tools和Autodock Vina软件将关键靶点和核心成分进行分子对接,再通过Pymol软件进行可视化分析.结果共筛选出8种有效活性成分和877个与活性成分相关的作用靶点;与咳嗽交集的相关靶点有88个,其中Akt1和Tnf为关键靶点.KEGG通路富集分析筛选得到27条通路,包括FcεRI信号通路、脂肪细胞因子信号通路、Toll样受体信号通路等;GO功能富集分析得到205个GO条目,主要涉及阴离子跨膜转运的负调控、细胞表面蛋白质定位的正向调节等生物过程,还涉及吞噬杯、囊泡等细胞组成,一氧化氮合酶调节活性、GTP酶激活蛋白结合等分子功能.分子对接结果显示核心成分戈米辛A和戈米辛R与关键靶点Akt1和Tnf有较好的结合活性.结论初步揭示五味子发挥止咳作用的主要活性成分为戈米辛A和戈米辛R,其通过FcεRI和MAPK信号通路炎症介质调节发挥镇咳作用,关键靶点为Akt1和Tnf.
Objective To explore the key components and potential mechanism of Schisandra chinensis in chronic cough based on network pharmacology and molecular docking technology.Method The active components and corresponding targets of Schisandra chinensis were screened by TCMSP database, the cough targets were collected by TTD,DisGeNET and DrugBank database, and then the intersection targets of active components of Schisandra chinensis and cough were screened by Venny platform.String network platform and Cytoscape 3.8.2 software were used to build related network maps, histograms and get key targets, the key targets were enriched and analyzed by KEGG and GO through Webgestalt website.AutoDock Tools and Autodock Vina were used to make molecular docking between key targets and key components, Pymol software was used for visual analysis.Results A total of 8 active ingredients and 877 active ingredients were screened out.There are 88 related targets that intersect with cough, among which Akt1 and Tnf as the key targets.27 pathways were screened by KEGG pathway enrichment analysis, including FcεRI,adipocytokine and Toll-like receptor signaling pathway, etc.205 GO entries were obtained by GO function enrichment analysis, which mainly involved biological processes such as negative regulation of anion transmembrane transport, positive regulation of protein localization to cell surface, cell composition such as phagocytic cup and vesicle, molecular functions such as nitric-oxide synthase regulatory activity and GTP activating protein binding.Molecular docking results showed that key components Gomisin A and Gomisin R had good binding activity with key targets Akt1 and Tnf.Conclusion This study preliminarily revealed that the main active components of Schisandra chinensis which play an antitussive role are Gomisin A and Gomisin R,they play an antitussive role through the regulation of inflammatory mediators in FcεRI and MAPK signaling pathway, Akt1 and Tnf are the key targets.
作者
林豪
王阔
曾钦成
李贺
王春梅
陈建光
孙靖辉
LIN Hao;WANG Kuo;ZENG Qincheng;LI He;WANG Chunmei;CHEN Jianguang;SUN Jinghui(Pharmacy College of Beihua University,Jilin 132013,China)
出处
《北华大学学报（自然科学版）》
CAS
2022年第4期466-470,共5页
Journal of Beihua University（Natural Science）
基金
吉林省科技发展计划项目(YDZJ202201ZYTS213).
关键词
五味子
咳嗽
网络药理学
分子对接
作用机制
Schisandra chinensis
cough
network pharmacology
molecular docking
mechanism
