Wang Yanan, Yan Xiaoming, Zhang Qingyu, Song Aihua, Han Fei
School of Pharmacy, Shenyang Pharmaceutical University, Shenyang 110016, China.
Department of Orthopedics, Jining Rencheng District People's Hospital, Jining 272000, Shandong Province, China.
Zhejiang Da Xue Xue Bao Yi Xue Ban. 2020 Dec 25;49(6):714-724. doi: 10.3785/j.issn.1008-9292.2020.12.06.
To explore the mechanism of Flos Puerariae and Semen Hoveniae in treatment of alcoholic liver injury (ALI) based on network pharmacology and molecular docking.
The information of chemical constituents and targets of Flos Puerariae and Semen Hoveniae was collected from TCMSP and Swiss databases, and the threshold values of oral bioavailability (OB) ≥ 30%, drug likeness (DL) ≥0.18 were used to screen the potential active compounds. The GeneCard and DrugBank databases were used to obtain the targets corresponding to ALI. The common targets were queried using Venn Diagram, and the network of PPI and Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed through DAVID and Reactome database. Autodock Vina software was used for molecular docking of potential ingredients and key targets.
A total of 21 potential active compounds and 431 therapeutic targets were gathered in Flos Puerariae and Semen Hoveniae, which involved 273 biological functions, 90 KEGG pathways and 362 Reactome pathways. The GO functions involved protein binding, ATP binding, etc.; the KEGG pathways mainly included PI3K-Akt signaling pathway and TNF signaling pathway; the Reactome pathways contained signal transduction and immune system, etc. The results of molecular docking showed that 21 potential active ingredients had good affinity with the core targets Akt1, TP53 and IL-6.
The network pharmacology and molecular docking analysis demonstrate the synergetic effect of Flos Puerariae and Semen Hoveniae with multi-compounds, multi-targets and multi-pathways in the treatment of ALI; and also predict the possible medicinal substance, key targets and pathways, which provides clues for the new drug development and mechanism research.
基于网络药理学和分子对接技术探讨葛花和枳椇子治疗酒精性肝损伤（ALI）的作用机制。
从中药系统药理学数据库（TCMSP）和瑞士数据库收集葛花和枳椇子的化学成分及靶点信息，采用口服生物利用度（OB）≥30%、类药性（DL）≥0.18的阈值筛选潜在活性化合物。利用基因卡片（GeneCard）和药物银行（DrugBank）数据库获取与ALI对应的靶点。通过韦恩图查询共同靶点，并通过DAVID和Reactome数据库进行蛋白质-蛋白质相互作用（PPI）网络、基因本体（GO）功能富集分析和京都基因与基因组百科全书（KEGG）通路富集分析。使用Autodock Vina软件对潜在成分和关键靶点进行分子对接。
葛花和枳椇子共收集到21种潜在活性化合物和431个治疗靶点，涉及273种生物学功能、90条KEGG通路和362条Reactome通路。GO功能涉及蛋白质结合、ATP结合等；KEGG通路主要包括PI3K-Akt信号通路和TNF信号通路；Reactome通路包含信号转导和免疫系统等。分子对接结果显示，21种潜在活性成分与核心靶点Akt1、TP53和IL-6具有良好的亲和力。
网络药理学和分子对接分析表明，葛花和枳椇子在治疗ALI中具有多化合物、多靶点、多通路的协同作用；同时预测了可能的药用物质、关键靶点和通路，为新药开发和作用机制研究提供了线索。
