Fu Chang-Li, Liu Chun-Hua, Pan Jie, Lu Yuan, Sun Jia, Li Yong-Jun, Wang Ai-Min
State Key Laboratory of Functions and Applications of Medicinal Plants, Engineering Research Center for the Development and Application of Ethnic Medicine and Traditional Chinese Medicine (Ministry of Education), Guizhou Medical University Guiyang 550004, China School of Pharmaceutical Sciences, Guizhou Medical University Guiyang 550004, China.
State Key Laboratory of Functions and Applications of Medicinal Plants, Engineering Research Center for the Development and Application of Ethnic Medicine and Traditional Chinese Medicine (Ministry of Education), Guizhou Medical University Guiyang 550004, China.
Zhongguo Zhong Yao Za Zhi. 2021 Oct;46(20):5393-5402. doi: 10.19540/j.cnki.cjcmm.20210705.201.
To study the active chemical components and mechanism of Liangfu Dropping Pills in treatment of gastrointestinal diseases. The UHPLC-Q-TOF-MS method was employed to analyze the components of Liangfu Dropping Pills in plasma. The protein targets of the absorbed compounds were predicted in the TCMSP database and the SwissTargetPrediction database. The targets associated with gastrointestinal diseases were collected from OMIM, CTD, GeneCards, and DrugBank. The common target genes between components and diseases were screened out for the building of protein-protein interaction(PPI) network in the STRING database. Metascape was used to carry out gene ontology(GO) and Kyoto encyclopedia of genes and genomes(KEGG) pathway enrichment analysis. Cytoscape was employed to construct the PPI network diagram and absorbed component-target network diagram. The molecular docking between the components absorbed in blood and potential key targets was performed by AutoDock vina 4.2.6 to screen and verify the main active components and targets. Twelve chemcial components were identified in Liangfu Dropping Pills, in which four components were absorbed in blood, including galangin, rhamnocitrin, galangin 3-methyl ether, and α-cyperone. These components acted on 189 common targets which were mainly involved in the cell responses to nitrogen compounds, organic cyclic compounds, and hormones, and enriched in the PI3 K-Akt signaling pathway, Foxo signaling pathway, and IL-17 signaling pathway. Molecular docking results showed that the four components had strong affinity with core targets. The material basis of Liangfu Dropping Pills treating gastrointestinal diseases may be galangin, rhamnocitrin, galangin 3-methyl ether, and α-cyperone. This study provides a theoretical basis for further development and application of Liangfu Dripping Pills.
研究良附滴丸治疗胃肠道疾病的活性化学成分及作用机制。采用超高效液相色谱-四极杆飞行时间质谱（UHPLC-Q-TOF-MS）法分析良附滴丸在血浆中的成分。在中药系统药理学数据库与分析平台（TCMSP）数据库和瑞士靶点预测（SwissTargetPrediction）数据库中预测吸收化合物的蛋白质靶点。从在线人类孟德尔遗传数据库（OMIM）、比较毒理基因组学数据库（CTD）、基因卡片（GeneCards）和药物银行（DrugBank）收集与胃肠道疾病相关的靶点。筛选成分与疾病之间的共同靶基因，以在STRING数据库中构建蛋白质-蛋白质相互作用（PPI）网络。利用Metascape进行基因本体（GO）和京都基因与基因组百科全书（KEGG）通路富集分析。使用Cytoscape构建PPI网络图和吸收成分-靶点网络图。通过AutoDock vina 4.2.6对血液中吸收的成分与潜在关键靶点进行分子对接，以筛选和验证主要活性成分及靶点。在良附滴丸中鉴定出12种化学成分，其中4种成分在血液中被吸收，包括高良姜素、鼠李柠檬素、高良姜素3-甲醚和α-香附酮。这些成分作用于189个共同靶点，主要参与细胞对氮化合物、有机环状化合物和激素的反应，并富集于磷脂酰肌醇-3激酶-蛋白激酶B（PI3K-Akt）信号通路、叉头框蛋白O（Foxo）信号通路和白细胞介素-17（IL-17）信号通路。分子对接结果表明，这4种成分与核心靶点具有较强亲和力。良附滴丸治疗胃肠道疾病的物质基础可能是高良姜素、鼠李柠檬素、高良姜素3-甲醚和α-香附酮。本研究为良附滴丸的进一步开发和应用提供了理论依据。
