基于网络药理学探讨血人参治疗肺痈的可行性和潜在机制

Exploring the Feasibility and Potential Mechanism of the Treatment of Lung Abscess with Indigofera stachyodes Lindl. Based on Network Pharmacology

摘要: 目的：通过网络药理学和分子对接探讨血人参(Indigofera stachyodes Lindl.)治疗肺痈的可行性和潜在机制。方法：将血人参药材用水煎煮浓缩为1.0 g/ml的药液，大鼠随机分为空白血浆组、给药后1 h采血组、给药后2 h采血组、给药后3 h采血组4组(每组8只)，连续灌胃一周，分别采血，制备血浆，运用液质联用技术对四组血浆的化学成分进行鉴定，然后用Venny 2.1作Venn图进行筛选；通过TCMSP、SymMap、SwissTargetPrediction、SEA等数据库筛选血人参成分及靶点。通过GeneCards、OMIM数据库筛选肺痈的疾病靶点。通过R语言获取药物疾病交集靶点，通过蛋白互作和PPI分析获得关键靶点，并利用关键靶点进行KEGG、GO富集分析以及分子对接。结果：通过HPLC-MS分析并排除TCMSP中搜索不到的成分，获得Hypoxanthine等11个血人参活性化合物，337个靶点，2243个肺痈的疾病靶点，“血人参–肺痈”交集靶点113个，关键基因15个，KEGG富集分析结果显示，血人参主要通过调控VEGF信号通路、Rap1信号通路、TNF信号通路等参与肺痈的调节机制。分子对接结果显示，EGFR与Fisetin的亲和力最高；SRC与Fisetin的亲和力最高；PLCG1与2-Naphthylamine的亲和力最高；PIK3R1与Fisetin的亲和力最高；PTK2与Fisetin的亲和力最高。结论：血人参的活性成分可能通过影响免疫反应、炎症反应和细胞凋亡等生物学过程，发挥治疗肺痈的作用。

Abstract: Objective: To explore the feasibility and potential mechanisms of the treatment of lung abscess with Indigofera stachyodes Lindl. through network pharmacology and molecular docking. Methods: The medicinal material of I. stachyodes Lindl. was decocted in water and concentrated into a medicinal solution of 1.0 g/ml. Rats were randomly divided into four groups, including the blank plasma group, the blood collection group at 1 h after administration, the blood collection group at 2 h after administration, and the blood collection group at 3 h after administration (8 rats in each group). The rats were given continuous intragastric administration for one week. Blood samples were collected from each group, and plasma was prepared. The chemical components of the plasma from the four groups were identified by Liquid Chromatography-Mass Spectrometry (LC-MS) and Venn diagrams were performed for screening by Venny 2.1. The chemical components and targets of I. stachyodes Lindl. were screened by TCMSP, SymMap, SwissTargetPrediction, and SEA databases. Disease targets of lung abscess were screened by GeneCards, OMIM database. Drug-disease intersection targets were obtained through R language, key targets were obtained through protein interactions and PPI analysis, and KEGG, GO enrichment analysis and molecular docking were performed using key targets. Results: Through HPLC-MS analysis and exclusion of components that could not be searched in TCMSP, 11 active compounds of I. stachyodes Lindl. such as Hypoxanthine were obtained, along with 337 targets, 2243 disease targets related to lung abscess, and 113 intersection targets between “I. stachyodes Lindl.-lung abscess”. 15 key genes were identified. The results of KEGG enrichment analysis showed that I. stachyodes Lindl. is mainly involved in the regulatory mechanism of lung abscess by regulating VEGF signaling pathway, Rap1 signaling pathway, TNF signaling pathway, etc. Molecular docking results revealed that EGFR had the highest affinity for Fisetin; SRC had the highest affinity for Fisetin; PLCG1 had the highest affinity for 2-Naphthylamine; PIK3R1 had the highest affinity for Fisetin; and PTK2 had the highest affinity for Fisetin. Conclusion: The active ingredients of I. stachyodes Lindl may play a role in the treatment of lung abscess by affecting biological processes such as immune response, inflammatory response, and apoptosis.