基于网络药理学和分子对接探索血必净注射液治疗冠状病毒肺炎的潜在机制

Potential Mechanism of Xuebijing Injection in Treatment of Coronavirus Pneumonia Based on Network Pharmacology and Molecular Docking

关键词:  血必净注射液  新型冠状病毒肺炎  网络药理学  分子对接  分子机制

Key words:  Xuebijing injection  COVID-19  network pharmacology  molecular docking  molecular mechanism

摘要:

目的 基于网络药理学和分子对接预测血必净注射液治疗冠状病毒肺炎潜在靶点及分子机制，为揭示血必净注射液治疗新型冠状病毒肺炎（COVID-19）的潜在网络作用机制提供科学依据。方法 检索国内外文献获取血必净注射液主要活性成分，通过ETCM、TCMSP及Targetnet在线数据库预测作用靶点；检索GeneCards、CTD及OMIM数据库获取冠状病毒肺炎相关靶点；整合分析获取血必净注射液治疗冠状病毒肺炎的靶点；采用STRING分析靶点蛋白的互作关系；通过Enrichr数据库进行基因功能及作用通路富集分析；采用Cytoscape软件进行网络可视化；最后采用iGEMDOCK软件对关键靶点进行分子对接分析。结果 本研究共收集到血必净注射液中活性成分30个，可作用于222个靶点，进一步分析其治疗冠状病毒肺炎的17个核心成分与18个核心靶点，主要作用于甲型流感，NF-κB、HIF-1及VEGF等信号通路。发现与关键靶点对接较好的成分有羟基红花黄色素A、绿原酸及丹酚酸B等。结论 本研究揭示了血必净注射液治疗冠状病毒肺炎多成分、多靶点、多通路的特点，可为其治疗COVID-19潜在网络作用机制提供新的线索。

Abstract:

OBJECTIVE To predict potential targets and molecular mechanism of Xuebijing injection on coronavirus pneumonia based on network pharmacology and molecular docking, so as to provide potential network mechanism of Xuebijing injection in the treatment of COVID-19. METHODS The active compositions of Xuebijing injection were screened out based on the literatures and the targets were predicted by ETCM, TCMSP and Targetnet online, while the potential targets in coronavirus pneumonia were collected by GeneCards, CTD and OMIM database. Integrated analyzed and obtained targets of Xuebijing injection in the treatment of coronavirus pneumonia. Then, the common targets were imported into STRING database for PPI network. The genefunction and pathway enrichment analysis of targets were performed using the online analysis database Enrichr and the interaction network were built using Cytoscape. Finally, iGEMDOCK software was used for molecular docking. RESULTS Thirty active compositions and 222 targets were obtained from Xuebijing injection in this study, and 17 core compositions and 18 core targets were screened, which mainly effected in Influenza A and NF-κB, HIF-1 and VEGF signaling pathway, etc. Hydroxysafflor yellow A, chlorogenic acid and salvianolic acid B were major compositions by molecular docking. CONCLUSION This study reveals that Xuebijing injection has the characteristics of multi-target and multi-pathway in treating coronavirus pneumonia, which can provide scientific evidence for mechanism prediction in treatment of COVID-19.