基于网络药理学和分子对接探讨丁香镇痛的作用机制

Analgesia Mechanism of Clove Based on Network Pharmacology and Molecular Docking

目的基于网络药理学和分子对接探讨丁香镇痛的作用机制。方法通过TCMSP数据库筛选丁香的活性成分;利用PubChem数据库获取活性成分的SMILES结构式,导入SwissTargetPrediction数据库筛选得到预测靶点。通过DisGeNET数据库、DrugBank数据库和TTD数据库,以"pain"为关键词检索镇痛作用靶点,将其与活性成分预测靶点相互映射,筛选出共同靶点;利用STRING数据库和Cytoscape 3.6.1软件进行蛋白相互作用网络的构建和分析;并通过DAVID数据库进行GO富集分析和KEGG通路富集分析。最后运用AutoDock Vina软件对核心作用靶点及其对应的活性成分进行分子对接验证。结果筛选得到丁香主要活性成分6个,主要作用于Akt1、EGFR、KDR等靶点,主要涉及调控PI3K/Akt等信号通路,分子对接结果表明活性成分与核心作用靶点具有良好的结合能力。结论丁香镇痛的潜在作用机制与多靶点、多信号通路协同有关,为丁香的深入研究提供了思路和方向。

OBJECTIVE To explore the analgesic mechanism of clove based on network pharmacology and molecular docking. METHODS The active ingredients of clove were screened through the TCMSP database. The SMILES structural formula of the active ingredients were obtained by PubChem database and imported into the SwissTargetPrediction database to screen the predicted target. Through DisGeNET database, DrugBank database and TTD database, analgesic targets were searched with “pain” as the key word and mapped with the predicted targets of active ingredients to screen the common targets. The protein interaction network was constructed and analysed by using STRING database and Cytoscape 3.6.1 software. GO enrichment analysis and KEGG pathway enrichment analysis were carried out through DAVID database. Finally, AutoDock Vina software was used to verify the molecular docking of the core target and its corresponding active ingredients. RESULTS Six main active components of clove were found, which mainly acted on Akt1,EGFR,KDR and other targets, and mainly involved the regulation of PI3 K/Akt and other signal pathways. The results of molecular docking showed that the active ingredients had good binding ability to the core action targets. CONCLUSION The potential mechanism of clove analgesia is related to the synergy of multiple targets and multi-signal pathways, which provides ideas and directions for the in-depth study of clove.