[Mechanism of Liangfu Dropping Pills in treatment of gastrointestinal diseases based on plasma pharmacochemistry and network pharmacology].

小桶 计算生物学 药物数据库 公共化学 药理学 高良姜素 生物 化学 基因本体论 生物信息学 生物化学 基因 药品 山奈酚 基因表达 抗氧化剂 槲皮素
作者
Chang-Li Fu,Chunhua Liu,Jie Pan,Yuan Lü,Jia Sun,Yongjun Li,Aimin Wang
出处
期刊:PubMed
标识
DOI:10.19540/j.cnki.cjcmm.20210705.201
摘要

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.

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