基于UPLC-TOF-MS结合网络药理学探究大黄甘草汤通便止呕作用机制

Mechanism of Dahuang Gancao Decoction(大黄甘草汤)in Relieving Constipation and Arresting Vomiting Based on UPLC-TOF-MS and Network Pharmacology

目的探究大黄甘草汤(DG)通便止呕的作用机制。方法运用UPLC-TOF-MS对DG化学成分进行定性分析,结合网络药理学探讨DG发挥通便止呕功效的潜在作用机制和物质基础,并运用分子对接技术进行验证。结果UPLC-TOF-MS法采用正负离子扫描模式,根据数据库比对和文献数据从DG水煎液中共鉴定27个化合物。网络药理学分析表明DG通便止呕功效的关键成分可能为木犀草素、圣草酚、甘草次酸、大黄素等;关键靶点可能为AKT1、IL6、IL1B、TP53、TNF、EGFR;关键通路可能为胃癌、结直肠癌、IL-17、TNF、HIF-1等信号通路。有效成分与核心靶点分子对接结果良好。结论该研究较全面地阐明了DG水煎液的化学成分,明确了DG通过减轻炎症状态、促进肠道运动等作用发挥通便止呕的功效,可为DG的进一步质量评价和临床研究提供参考。

Objective To explore the mechanism of Dahuang Gancao Decoction(大黄甘草汤,DG)in relieving constipation and arresting vomiting.Methods The chemical components in DG were qualitatively analyzed using UPLC-TOF-MS,and the potential mechanism and the material basis for the efficacy of DG as a relieving constipation and arresting vomiting agent were explored in the context of network pharmacology and verified using molecular docking technology.Results UPLC-TOF-MS method using positive and negative ion scanning modes was used to identify a total of 27 compounds from DG decoction based on database comparison and literature data.Network pharmacological analysis indicated that the key components of DG's relieving constipation and arresting vomiting efficacy might be luteolin,eriodictyol,glycyrrhetinic acid,emodin,etc.;the key targets might be AKT1,IL6,IL1B,TP53,TNF,and EGFR;and the key pathways might be the signaling pathways of gastric cancer,colorectal cancer,IL-17,TNF,and HIF-1.The results of docking the active ingredients with the core target molecules were good.Conclusion This study elucidated the chemical composition of DG decoction more comprehensively and clarified that DG exerts the efficacy of relieving constipation and arresting vomiting effects by reducing the inflammatory state and promoting intestinal motility,which may provide reference for further quality evaluation and clinical study of DG.