基于网络药理学和分子对接技术研究乌梅改善消化不良的作用机制

目的 利用网络药理学和分子对接法，研究乌梅改善消化不良的分子作用机制。方法 利用TCMSP数据库挖掘乌梅潜在活性成分，通过Sea和STP数据库预测相关作用靶点；通过DisGeNET、OMIM和GeneCards 数据库筛选消化不良的相关疾病靶点；通过Venny在线平台映射筛选成分与疾病的交集靶点，使用String数据库进行蛋白质-蛋白质互作分析，通过cytoscape分析连通度、节点紧密度和介数筛选关键靶点，并利用DisGeNET数据库分析靶点类型；使用Auto dock相关软件对关键靶点与对应成分进行分子对接；采用DAVID数据库对乌梅改善消化不良的潜在作用靶点进行GO富集分析和KEGG通路分析。结果 筛选出乌梅11个潜在活性成分及其182个作用靶点，与消化不良相关的789个疾病靶点取交集，得到50个潜在作用靶点，包含SRC, EGFR, AKT1, PIK3R1等关键靶点；GO富集分析显示与生物过程相关的条目145个，与分子功能有关的条目51个，与细胞组分相关的条目有22个；KEGG通路分析显示与75条通路相关，涉及癌症中的蛋白多糖、催乳素信号通路、癌症通路、雌激素信号通路、PI3K-Akt 信号通路、Rap1 信号通路等信号通路；分子对接结果显示活性成分与关键靶点具有较好的结合活性。结论 乌梅改善消化不良作用具有多成分、多靶点、多通路的特点，可为其应用研究提供科学依据和参考。

Mechanism of Fructus mume improved dyspepsia based on network pharmacology and molecular docking technology

Objective To explore the mechanism of Fructus mume improved dyspepsia based on network pharmacology and molecular docking. Methods According to the traditional Chinese medicine systems pharmacology (TCMSP) databases, the active components of Fructus mume were collected, and the targets of active components and related to dyspepsia were obtained. The protein-protein interaction analysis, the gene ontology (GO) functional analysis and the Kyoto encyclopedia of genes and genomes (KEGG) pathway analysis of common targets of active components and related to dyspepsia were made. Finally, the molecular docking of key targets and main components was analyzed. Results A total of 11 components and 182 targets were screened from Fructus mume, and 50 targets were obtained by intersecting with 789 targets of dyspepsia-related diseases. GO enrichment analysis showed that 145 items were related to biological processes, 51 related items related to molecular functions, and 22 items related to cell components; KEGG pathway analysis showed that 75 pathways related to key targets; molecular docking results showed that the active components had good binding activity to key targets. Conclusion The active components in Fructus mume may play a role in improving dyspepsia by combining with key targets with the characteristics of multi-component, multi-target and multi-channel, which provides scientific basis and reference for experimental verification and application research.