| 刘亚琪,王逸骁,胡作为,等.基于网络药理学及分子对接技术探讨六味地黄丸治疗胃腺癌的作用机制研究[J].安徽医药,2021,25(6):1088-1094. |
| 基于网络药理学及分子对接技术探讨六味地黄丸治疗胃腺癌的作用机制研究 |
| Network pharmacology and molecular docking on mechanism of Liuwei Dihuang pill in the treatment of gastric adenocarcinoma |
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| DOI：10.3969/j.issn.1009-6469.2021.06.007 |
| 中文关键词: 胃肿瘤 槲皮素 六味地黄丸 网络药理学 分子对接 |
| 英文关键词: Stomach neoplasms Quercetin Liuwei Dihuang pill Network pharmacology Molecular docking |
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| 中文摘要: |
| 目的探讨六味地黄丸治疗胃腺癌的有效成分及其靶点的作用机制。方法本研究通过中药系统药理学数据库与分析平台( TCMSP)检索六味地黄丸中所有有效成分信息以及相关靶点，并运用 Genecard、OMIM、TTD、Drugbank、DisGeNET数据库检索胃腺癌相关靶点，将疾病靶点与药物靶点进行比对，得出六味地黄丸治疗胃腺癌的相关靶点。利用 Metascape数据库，对获取的靶点进行基因本体(GO)富集和京都基因和基因组数据库( KEGG)富集分析，并将有效靶点、通路导入 Cytoscape 3.6.2构建网络图进行分析，再使用 Autodock1.1.2软件对核心化合物与关键靶点进行分子对接。结果通过筛选，六味地黄丸共有 69个有效成分和 156个与疾病相关的靶点； JUN、MAPK1、IL-6、AKT1、MAPK8、VEGFA、MYC、ESR1、EGF、HSP90AA1、RELA、 FOS、EGFR、CCND1、AR、MMP9、STAT1、IL1B、PPARG、PTGS2是六味地黄丸抗胃腺癌的核心靶点。根据核心靶点筛选，发现六味地黄丸抗胃腺癌主要成分为槲皮素、山柰酚、薯蓣皂苷和四氢鸭脚木碱。将 156个靶点通过 GO富集发现其涉及细胞毒性、氧化应激、代谢、凋亡等多个方面，共得的 36条通路，涉及肿瘤、代谢、免疫、信号转导、细胞凋亡等多个方面，其中肿瘤信号通路、晚期糖基化终末产物 -糖基化终末产物受体( AGE-RAGE)信号通路、肿瘤坏死因子( TNF)信号通路是其发挥功能的主要通路。结论六味地黄丸可通过多成分、多靶点、多通路治疗胃腺癌。槲皮素、山柰酚、薯蓣皂苷和四氢鸭脚木碱可能是其中比较重要的 4个成分，肿瘤信号通路、 AGE-RAGE信号通路和 TNF信号通路可能是本方发挥重要作用的 3个通路。 |
| 英文摘要: |
| Objective To investigate the effective components and target mechanism of Liuwei Dihuang pill in the treatment of gastric adenocarcinoma.Methods This study used Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) to retrieve the information of all active ingredients and related targets in Liuwei Dihuang pill. Genecard, OMIM, TTD, Drug‐bank, DisGeNET database were used to retrieve the related targets of gastric adenocarcinoma. The disease targets with drug targetswere compared, and the relevant targets of Liuwei Dihuang pill in the treatment of gastric adenocarcinoma were obtained. Metascape database was used to analyze Gene Ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment, then the effective targets and pathways were imported into Cytoscape 3.6.2 to construct the network, the Autodock1.1.2 softwarewas used to perform molecular docking between the core compound and the key target.Results There were 69 active components and 156 disease-related targets in Liuwei Dihuang pill. JUN, MAPK1, IL-6, AKT1, MAPK8, VEGFA, MYC, ESR1, EGF, HSP90AA1, RELA, FOS, EGFR, CCND1, AR, MMP9, STAT1, IL1B, PPARG, PTGS2 were the core targets of Liuwei Dihuang pill against gastric adenocarcinoma. According to the screening of core target, the main components of Liuwei Dihuang pill against gastric adenocarcinomawere quercetin, kaempferol, diosgenin and tetrahydrotetractylamine. The 156 targets were found to be involved in cell toxicity, metabolism, apoptosis, oxidative stress, etc by GO enrichment. The 36 pathway involved in thecancer, metabolism, immunity, signal transduction, apoptosis and others. The cancer signaling pathways, advanced glycation end product -receptor of AGE (AGE-RAGE) signal pathway, and tumor necrosis factor (TNF) signaling pathway were the main KEGG pathway.Conclusions Liuwei Dihuang pill can treat gastric adenocarcinoma with multiple components, multiple targets and multiple pathways. In addition, quercetin, kaempferol, diosgenin and tetrachloridine may be the four important components, and cancer signaling pathway, AGE-RAGE signaling pathway and TNF signaling pathway may play an important role. |
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