摘要
目的利用UPLC-Q-Exactive Orbitrap MS/MS、网络药理学和分子对接研究江南牡丹草三萜皂苷止血的作用机制。方法采用UPLC-Q-Exactive Orbitrap MS/MS技术分析江南牡丹草三萜皂苷部位中的活性成分和潜在靶点,利用OMIM、GeneCards、PharmGkb、Drug Bank 4个数据库获得疾病靶点,使用STRING数据库和Cytoscope.v.3.9.1软件构建蛋白质-蛋白质相互作用(PPI)网络和药物疾病靶点相互作用网络,运用AutoDock软件进行分子对接。结果从江南牡丹草三萜皂苷部位鉴定出70个三萜皂苷类成分。筛选出药物靶点179个,检索止血靶点共3704个,得到药物与疾病共有靶点80个,关键核心靶点包括白细胞介素-6(IL-6)、蛋白激酶B(AKT1)、过氧化物增殖因子活性受体(PPARG)、前列腺素内过氧化物合酶2(PTGS2)等,靶点主要集中在癌症中的通路、癌症中PD-L1的表达和PD-1检查点通路等。结论江南牡丹草三萜皂苷止血机制涉及多靶点、多途径和多通路,可为进一步研究江南牡丹草提供理论依据。
Objective To investigate the mechanism of hemostasis of triterpene saponins in Gymnospermium kiangnanense by UPLC-Q-Exactive Orbitrap MS/MS,network pharmacology and molecular docking.Methods UPLC-Q-Exactive Orbitrap MS/MS were used to obtain the active ingredients and potential targets in G.kiangnanense.Four databases of OMIM,GeneCards,PharmGkb and Drug Bank were used to obtain disease targets.Protein-protein interaction(PPI)networks and drug-disease target interaction networks were constructed using the STRING database and Cytoscope.v.3.9.1 software.Molecular docking was performed using AutoDock software.Results 70 triterpene saponins were identified from G.kiangnanense.A total of 179 drug targets were screened and 3704 hemostatic targets were retrieved.There were 80 common targets between drugs and diseases.The core targets were IL-6,AKT1,PPARG,PTGS2,etc.The targets were mainly focused on multiple signaling pathways such as pathways in cancer,PD-L1 expression and PD-1 checkpoint pathway in cancer,etc.Conclusion The hemostasis mechanism of triterpene saponins involves multiple targets,multiple pathways and multiple pathways,which can provide a theoretical basis for further research on the mechanism of G.kiangnanense.
作者
张宏燕
章玲
王思蕊
郁阳
刘劲松
孙云鹏
王国凯
ZHANG Hongyan;ZHANG Ling;WANG Sirui;YU Yang;LIU Jingsong;SUN Yunpeng;WANG Guokai(Key Laboratory for Functional Substances of Chinese Medicine,Anhui University of Chinese Medicine,Hefei 230012,China;Anhui Province Key Laboratory of Bioactive Natural Products,Hefei 230012,China)
出处
《现代中药研究与实践》
2025年第2期24-31,共8页
Research and Practice on Chinese Medicines
基金
国家自然科学基金(32400324)
安徽省高等学校科学研究重点项目(2022AH050489)
安徽省高校学科(专业)带头人培育项目(DTR2023026)
安徽中医药大学国家中医药管理局高水平中医药重点学科中药化学学科开放课题(HKDCCM2024013)
中药研究与开发安徽省重点实验室开放课题(AKLPDCM202305)。
关键词
江南牡丹草
三萜皂苷
网络药理学
止血
分子对接
Gymnospermium kiangnanense
triterpene saponins
network pharmacology
hemostasis
molecular docking
