基于网络药理学和分子对接技术的“乳香-没药”抑制肿瘤的作用机制探讨

Study on the Anti-tumor Mechanism of Ru-Mo Pair Based on Network Pharmacology and Molecular Docking

目的利用网络药理学和分子对接技术分析"乳香-没药"配伍抗肿瘤的活性成分-靶点的分子作用的机制。方法通过现有的数据库检索获得"乳香-没药"药对的主要活性成分及其治疗肿瘤的潜在作用靶标;Cytoscape 3.6.0软件构建出化合物-靶点蛋白网络和潜在靶点蛋白-靶点蛋白的相互作用网络,通过数据库(DAVID)对获得的潜在作用靶标进行GO生物学过程和KEGG通路富集分析,构建活性成分-潜在作用靶标-关键通路网络。使用AutoDockvina软件对活性成分与关键靶点进行分子对接进行活性验证。结果共获得"乳香-没药"药对的活性成分28个,活性成分潜在作用靶标77个。主要富集生物过程包括丝氨酸/苏氨酸蛋白激酶1、α型蛋白激酶C等;主要涉及5个信号通路,小G蛋白通路、雌激素通路、骨形态发生蛋白通路。分子对接结果显示活性成分槲皮素、鞣花酸、β-谷甾醇与AKT1、PTGS2、JUN、MMP2、MMP9、IL6、EGFR、CCND1等靶点之间具有较好的结合能力。结论"乳香-没药"含有多种抗肿瘤的有效成分,且这些成分可作用于多靶点,靶标之间的又可相互影响发挥复杂的网络调节作用。

OBJECTIVE To analyze the network mechanism of antitumor active components and target interaction of frankincense myrrh by network pharmacology and molecular docking technology.METHODS The main active components of“frankincense myrrh”and their potential targets for tumor treatment were obtained by searching the existing database;Cytoscape 3.6.0 software to construct compound target protein network and potential target protein target protein interaction network,Go biological process and KEGG pathway enrichment analysis of potential targets were carried out through the database(David),and the active ingredient potential target key pathway network was constructed.The molecular docking between active ingredients and key targets was carried out by using autodockvina software.RESULTS“Frankincense myrrh”was obtained 28 active components and 77 potential targets of active components.The main enrichment biological processes include serine/threonine protein kinase 1,αType protein kinase C,etc;It mainly involves five signal pathways,small G protein pathway,estrogen pathway and bone morphogenetic protein pathway.Molecular docking results showed that the active ingredients quercetin,ellagic acid,β-Sitosterol had good binding ability with AKT1,PTGS2,JUN,MMP2,MMP9,IL6,EGFR,CCND1 and other targets.CONCLUSION Ru-Mo pair has the characteristics of multi-component action on multi-target tumor treatment,and plays a complex network regulatory role through the interaction between potential targets.