整合UFLC-Q-TOF-MS结果的蓬莪术生品及醋制品治疗子宫内膜异位症网络药理学研究

目的在对蓬莪术生品及醋制品化学成分精准识别的基础上,用网络药理学和分子对接方法研究蓬莪术生品及醋制品治疗子宫内膜异位症的作用机制。方法采用超快速液相色谱-四极杆飞行时间质谱(UFLC-Q-TOF-MS)对蓬莪术生品及醋制品乙醇提取物的化学成分进行分析,并检索子宫内膜异位症的疾病靶点,在此基础上构建成分-疾病-靶点网络,对药物和疾病的交集基因进行GO富集分析和KEGG通路富集分析,将活性成分与关键靶点进行分子对接。结果蓬莪术生品及醋制品共鉴定出20个化学成分,其中姜黄酮、姜黄素、双去甲氧基姜黄素等与子宫内膜异位症相关,分子对接表明其相关靶点为AKT1、EGFR、STAT3、RAF1等。靶点功能富集分析结果表明,蓬莪术生品及醋制品主要通过调控炎症反应、FoxO信号通路、内分泌抵抗、前列腺癌等通路实现对子宫内膜异位症的治疗。结论本研究结果可为蓬莪术生品及醋制品中治疗子宫内膜异位症有效成分的识别及潜在作用机制研究提供依据。

Network Pharmacology-based Study on Mechanism of Raw and Vinegar Products of Curcuma phaeocaulis in Endometriosis Treatment Combined with UFLC-Q-TOF-MS

Objective To study the mechanism of action of raw and vinegar processed products of Curcuma phaeocaulis for the treatment of endometriosis through network pharmacology and molecular docking under the help of accurate identification of chemical compositions.Methods Through ultrafast liquid chromatography-quadrupole time-of-flight mass spectrometry(UFLC-Q-TOF-MS),the chemical ingredients in ethanol extract of both raw and vinegar processed products of Curcuma phaeocaulis were analyzed.Target prediction of endometriosis was performed,then the component-disease-target network was constructed,and the GO function and KEGG pathway enrichment analysis of the target protein were carried out.Finally,the molecular docking was accomplished between active components and key targets.Results A total of 20 chemical compositions from raw and vinegar processed products of Curcuma phaeocaulis were obtained,in which curcumenone,curcumin,bis-demethoxycurcumin and so on were closely related to endometriosis.ATK1,EGFR,STAT3,and RAF1 had good affinity with these compounds predicted by molecular docking.The target function of enrichment analysis showed that the drug mainly played its therapeutic effect on endometriosis through inflammatory response,FoxO signaling pathway,endocrine resistance,and prostate cancer pathway.Conclusion This study can provide basis for the identification of active components and the potential mechanism of the raw and vinegar processed products of Curcuma phaeocaulis for endometriosis treatment.