基于网络药理学和分子对接探讨银甲片对盆腔炎性疾病的作用机制

Investigating the Mechanism of Yinjia Tablet in the Treatment of Pelvic Inflammatory Diseases Based on Network Pharmacology and Molecular Docking

摘要: 目的：运用网络药理学和分子对接的方法，获得银甲片治疗盆腔炎性疾病(PID)的有效化合物、作用基因和信号通路，从而探究其潜在作用机制，为银甲片治疗PID提供更多的科学依据。方法：在中药系统药理数据库和分析平台(TCMSP)、中药药材名称大全(ETCM)和中药高组量组学数据库(HERB)中获取银甲片的有效化合物及基因，检索DisGeNET疾病数据库获得PID基因。获取银甲片-PID交集基因。运用Cytoscape_3.6.0软件制作银甲片-PID交集网络(PPI)，获取核心基因。同法制作银甲片化合物–交集基因网络，筛选出关键化合物。在DAVID数据库中对交集基因进行GO生物功能分析和KEGG富集通路分析。运用SailVina软件进行分子对接以验证关键化合物与核心基因的结合活性。结果：银甲片治疗PID的关键化合物腺苷、芹菜素、香豆雌酚、姜黄素；核心基因为TP53、PIK3R1、APP、HSP90AA1；重要通路包括FoxO信号通路、TH17细胞分化通路、IL-17信号通路等。分子对接显示，药物关键化合物与核心基因之间具有结合活性。结论：银甲片有效化合物可能通过TP53、PIK3R1、HSP90AA1等基因，调节FoxO信号通路、TH17细胞分化通路、IL-17信号通路等通路，参与调控炎症反应、细胞凋亡等过程，起到对PID的治疗作用。

Abstract: Objective: To obtain the effective compounds, targets and signaling pathways of Yinjia tablet in the treatment of pelvic inflammatory disease (PID) by using network pharmacology and molecular docking methods, so as to explore its mechanism of action and provide more scientific basis for Yinjia tablet in the treatment of PID. Methods: The effective compounds and target proteins of Yinjia tablet were obtained from TCM System Pharmacology Database and Analysis Platform (TCMSP), ETCM and HERB, and the PID targets were obtained by searching DisGeNET disease database. The Yinjia-PID intersection target was obtained. The software of Cytoscape_3.6.0 was used to make the Yinjia-PID intersection network (PPI) to obtain the core target, make the intersection target network of Yinjia tablet and screen out the key compounds. DAVID database was used for GO biological function analysis and KEGG pathway enrichment analysis of intersection targets. SailVina software is used for molecular docking to verify the binding activity of key compounds and target proteins. Results: Yinjia tablets were key compounds of adenosine, apigenin, coumaestrol and curcuminin the treatment of PID. The core targets were TP53, PIK3R1, HSP90AA1; Important pathways include FoxO signaling pathway, TH17 cell differentiation pathway, IL-17 signaling pathway and so on. Molecular docking showed that there was binding activity between the key compounds and the core target. Conclusion: The effective components of Yinjia tablets can regulate FoxO signaling pathway, TH17 cell differentiation pathway and IL-17 signaling pathway through TP53, PIK3R1, APP, HSP90AA1 and other targets, participate in the regulation of inflammatory response and apoptosis, and play a therapeutic role in PID.