摘要
目的:基于网络药理学和分子对接探究三姜治疗胃寒型疾病的作用机制及关键靶点。方法:从温热药物与胃寒型疾病切入,借助HERB、TCMSP数据库收集三姜化学成分,依Canonical SMILES分子式查作用靶点构建“共有成分-靶点”网络,经GeneCards数据库检索功能性消化不良与胃溃疡靶点建立“疾病-靶点”网络,映射药物与疾病靶点后对关键靶点Metascape富集分析以构建“成分-靶点-通路”网络图,最后用AutoDock1.5.6软件对关键成分与靶蛋白分子对接,并用PyMol软件可视化对接结果。结果:生姜、干姜、炮姜分别有356、202、34个化学成分,去重得28个共有成分与483个药物靶点。功能性消化不良和胃溃疡有1699个相关靶点,将两者映射后得192个共有靶点,TRPV2、STAT3、MMP3、ICAM1等为关键靶点。分子对接表明姜酮与6-姜烯酚和MMP3结合较好。GO功能富集分析主要包括MAPK级联调控、细胞对氮化合物的反应、脂质代谢过程的调节等生物过程;膜筏等细胞成分;蛋白激酶活性等分子功能。KEGG通路富集涉及癌症、TRP通道炎性介质调节、Th17细胞分化等多信号通路,关联炎症、免疫、代谢与癌症等方面。结论:温热药三姜经多靶点、多通路发挥治疗胃寒型功能性消化不良与胃溃疡作用,本研究初步探究其相关靶点与通路,为后续三姜治疗胃寒型功能性消化不良和胃溃疡的体外细胞实验验证提供参考依据。
Objective:To explore the mechanism of action and key targets of three types of Ginger in the treatment of stomach-cold diseases based on network pharmacology and molecular docking.Methods:Starting from the perspective of warm drugs and stomach-cold diseases,the chemical components of the three types of Ginger were collected with the help of HERB and TCMSP databases.The"common component-target"network was constructed by searching for targets based on the Canonical SMILES molecular formula.The"disease-target"network was established by searching for targets related to functional dyspepsia and gastric ulcer through the GeneCards database.After mapping the drug and disease targets,Metascape enrichment analysis was performed on the key targets to construct a“component-target-pathway”network diagram.Finally,AutoDock1.5.6 software was used for molecular docking of key components with target proteins,and PyMol software was used to visualize the docking results.Results:Fresh Ginger,Gried Ginger and Baked Ginger have 356,202 and 34 chemical components respectively.After removing duplicates,28 common components and 483 drug targets were obtained.There are 1699 related targets for functional dyspepsia and gastric ulcer.After mapping,192 common targets were obtained,with TRPV2,STAT3,MMP3,ICAM1 being the key targets.Molecular docking showed that zingiberene and 6-gingerol bind well with MMP3.GO functional enrichment analysis mainly included biological processes such as MAPK cascade regulation,cellular response to nitrogen compounds and regulation of lipid metabolic processes;cellular components such as membrane rafts;and molecular functions such as protein kinase activity.KEGG pathway enrichment involved multiple signaling pathways such as cancer,TRP channel inflammatory mediator regulation and Th17 cell differentiation,which are related to inflammation,immunity,metabolism and cancer.Conclusion:The three types of warm Ginger exert their therapeutic effects on stomach-cold functional dyspepsia and gastric ulcer through multiple targets and pathways.This study preliminarily explores their related targets and pathways,providing a reference basis for subsequent in vitro cell experiments to verify the treatment of stomach-cold functional dyspepsia and gastric ulcer with the three types of Ginger.
作者
韩春雯
李雨琪
杨秀娟
HAN Chunwen;LI Yuqi;YANG Xiujuan(College of Traditional Chinese Medicine and Rehabilitation,Zhangzhou Health Vocational College,Zhangzhou 363000,China;College of Pharmacy,Gansu University of Traditional Chinese Medicine,Lanzhou 730000,China)
出处
《黑龙江医药科学》
2025年第6期4-10,共7页
Heilongjiang Medicine and Pharmacy
基金
国家自然科学基金资助项目,编号:82160755
漳州市自然科学基金项目,编号:ZZ2024J31
校级科研创新团队,编号:KJC-09。
关键词
网络药理学
三姜
功能性消化不良
胃溃疡
分子机制
network pharmacology
three types of ginger
functional dyspepsia
gastric ulcer
molecular mechanism
作者简介
韩春雯(1983-),女,吉林洮南人,博士,讲师。
