摘要
目的 基于网络药理学和分子对接技术,探讨川芎—白芷配伍治疗鼻窦炎的作用靶点及分子机制。方法 通过TCMSP数据库挖掘川芎和白芷的化学成分及潜在靶点,利用Genecards、Drugbank、DisGeNET和OMIM数据库筛选得到鼻窦炎的相关靶点集,将川芎—白芷与鼻窦炎的交集靶点通过Cytoscape3.8.0软件构建药物—成分—靶点网络图,运用STRING平台构建PPI网络并进行网络拓扑学分析得到川芎—白芷治疗鼻窦炎的关键靶点,对其进行GO及KEGG通路富集分析,并构建成分—靶点—通路网络图,筛选出核心靶点,最后使用Autodock软件对核心成分及靶点进行分子对接验证。结果 研究筛选出川芎—白芷活性成分10个,成分与疾病交集靶点35个。其核心活性成分为β—谷甾醇、杨梅酮、豆甾醇、亚油酸乙酯、别欧前胡素这五种,其核心靶点为CASP3、JUN、PTGS2、HSP90AA1、MAPK14、PIK3CG这六个。KEGG富集分析得出川芎—白芷可能通过肿瘤坏死因子、神经营养因子、血管内皮生长因子、神经活性配体—受体相互作用、钙等信号通路发挥对鼻窦炎的治疗作用。结论 通过网络药理学研究发现川芎—白芷药对可以多成分、多靶点、多通路的治疗鼻窦炎,并且分子对接结果显示其核心活性成分与核心靶点形成有效的分子结合,为进一步研究作用机制及实验验证提供理论基础。
Objective Using network pharmacology and molecular docking technology, we explored the target(s) and molecular mechanism(s) of combination therapy with Ligusticum and Chuanxiong-Baizhi medicine to treat sinusitis. Methods The chemical components and potential drug targets of Ligusticum Chuanxiong-Baizhi were extracted from the TCMSP database. Drug targets relevant to sinusitis were screened for using Genecards, Drugbank, DisGeNET, and OMIM databases. Cytoscape 3.8.0 software and the STRING platform were used to construct drug-component-target and PPI network diagrams of intersecting targets, To further identify key targets, we conducted GO and KEGG pathway enrichment analyses, constructed a component-target-pathway network diagram, screened for core targets, and finally, used Autodock software to verify molecular docking. Results This study identified 10 chemical constituents of Ligusticum Chuanxiong-Baizhi, and 35 targets at the intersection of constituents and diseases. The core active ingredients of Ligusticum Chuanxiong-Baizhi are β-sitosterol, myricanone, stigmasterol, mandenol, and prangenidin. Its core targets are CASP3, JUN, PTGS2, HSP90 AA1, MAPK14, and PIK3 CG. KEGG enrichment analysis showed that Ligusticum Chuanxiong-Baizhi may display efficacy in treating sinusitis through signal pathways including TNF, neurotrophic factors, VEGF, neuroactive ligand-receptor interactions, and calcium. Conclusion Network pharmacology research indicates that the Ligusticum Chuanxiong-Baizhi drug combination supplies multiple active components to treat sinusitis via multiple targets and multiple pathways. Molecular docking results show that its core active ingredients form effective molecular complexes with core targets, providing a theoretical basis for further research into mechanism, and experimental verification.
作者
王露
谢慧
卢美迪
邓新星
李清韵
WANG Lu;XIE Hui;LU Meidi;DENG Xinxing;LI Qingyun(Otorhinolaryngology of Traditional Chinese Medicine,Clinical Medicial College of Chengdu University of TCM,Chengdu 610075,Sichuan,China;Department of Otolaryngology,Affiliated Hospital of Chengdu University of TCM,Chengdu 610072,Sichuan,China)
出处
《山东大学耳鼻喉眼学报》
CAS
2022年第3期154-164,共11页
Journal of Otolaryngology and Ophthalmology of Shandong University
基金
国家自然科学基金青年科学基金项目(81403440)
四川省中医药管理局中医药专项(CJJ2015021)
国家重点研发计划(2018YFC1704104)
成都中医药大学附属医院院基金(20YY15)。
关键词
网络药理学
分子对接
川芎
白芷
鼻窦炎
作用机制
Network pharmacology
Molecular docking
Chuanxiong
Baizhi
Sinusitis
Mechanism
