基于网络药理学和分子对接探讨三七治疗乳腺癌的机制

Discussion on the mechanism of notoginseng in the treatment of breast cancer based on network pharmacology and molecular docking

目的基于网络药理学和分子对接探讨三七治疗乳腺癌的机制。方法通过中药系统药理学数据库与分析平台(TCMSP)查询三七的有效成分及作用靶点,通过DisGeNET平台查询乳腺癌靶点。对药物作用靶点和疾病靶点的交集进行蛋白质相互作用网络(PPI)分析、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。结果筛选出三七有效成分8种包括槲皮素、人参皂苷rh2和β-谷甾醇等,与其相对应的靶点有182个。乳腺癌相关靶点539个,药物与疾病交集靶点54个。PPI分析得出肿瘤蛋白P53(TP53)、蛋白激酶B1(AKT1)和雌激素受体1(ESR1)等可能是三七治疗乳腺癌的核心靶点。三七核心成分均能与上述核心靶点有较好的结合活性。GO富集分析和KEGG富集分析显示,三七通过518个GO条目、128条通路发挥乳腺癌的治疗作用。结论三七通过多种有效成分、多靶点、多通路发挥乳腺癌的治疗作用。

Objective To explore the mechanism of notoginseng in the treatment of breast cancer based on network pharmacology and molecular docking.Methods The effective active components and targets of notoginseng through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP).Targets related to breast cancer were identified by DisGeNET.The intersection of drug targets and disease targets was analyzed by protein-protein interaction networks(PPI)analysis,gene ontology(GO)function enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway analysis.Results Eight effective active components of notoginseng,including quercetin,ginsenoside rh2 and beta-sitosterol were obtained,corresponding to 182 targets.Through the DisGeNET database,539 breast cancer related targets and 54 intersection targets were obtained.The PPI analysis showed that tumor protein P53(TP53),AKT serine/threonine kinase 1(AKT1)and estrogen receptor 1(ESR1)may be the core targets of the herb in the treatment of the disease.The core components of notoginseng can have good binding activity with the above-mentioned core targets.GO functional enrichment analysis and KEGG pathway enrichment analysis showed that notoginseng played a therapeutic role in breast cancer through 518 GO entries and 128 pathways.Conclusion Notoginseng plays a therapeutic role in breast cancer through multiple effective ingredients,multiple targets and multiple pathways.