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

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

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 利用中药系统药理学(traditional Chinese medicine systems pharmacology,TCMSP)数据库挖掘乌梅潜在活性成分,预测相关作用靶点,与消化不良的相关疾病靶点进行交集,并进行蛋白质-蛋白质互作分析、基因本体(gene ontology,GO)功能分析和京都基因与基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)通路分析,最后将关键靶点与活性成分进行分子对接。结果 筛选出乌梅11个潜在活性成分及其182个作用靶点,与789个消化不良相关疾病靶点取交集得到50个靶点,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;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 乌梅中活性成分可能通过与关键靶点结合,发挥改善消化不良作用,具有多成分、多靶点、多通路的特点,可为其实验验证和应用研究提供科学依据和参考。

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 22items 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.