| 摘要: |
| ［摘要］ 目的 基于网络药理学和分子对接技术探究班氏促卵助孕汤（CLZYD）治疗多囊卵巢综合征（PCOS）的作用机制。方法 基于TCMSP、BATMANTCM数据库检索CLZYD的药物有效成分及作用靶点，基于GeneCards、DisGeNET、UniProt、Drugbank数据库检索PCOS的疾病靶点，构建药物-疾病共同靶点交互网络。使用Cytoscape软件构建药物-成分-靶点-疾病网络。通过STRING平台构建蛋白质-蛋白质相互作用（PPI）网络。通过Metascape基因功能分析平台进行基因本体（GO）功能富集分析及京都基因与基因组百科全书（KEGG）通路富集分析，并对核心作用靶点及药物核心有效成分进行分子对接验证。结果 得到药物有效成分184个，药物有效成分的作用靶点362个，疾病靶点1 807个，药物-疾病共同靶点165个。药物-成分-靶点-疾病网络分析结果显示，药物核心有效成分为槲皮素、山柰酚、β-谷甾醇等。PPI网络分析结果显示，核心作用靶点为RAC-α丝氨酸/苏氨酸蛋白激酶（AKT1）、肿瘤坏死因子-α（TNF-α）、白细胞介素-6（IL-6）、白细胞介素-1β（IL-1β）、肿瘤蛋白p53（TP53）等。GO功能富集分析结果显示，CLZYD治疗PCOS的生物学过程主要涉及对激素的反应、膜筏、转录因子结合等。KEGG通路富集分析结果显示，CLZYD治疗PCOS的作用机制可能与癌症通路、糖尿病并发症中的AGE/RAGE信号通路、化学致癌作用-受体激活等有关。分子对接结果显示，槲皮素、山柰酚、β-谷甾醇与AKT1、TNF-α、IL-6、IL-1β、TP53具有良好的结合活性。结论 CLZYD可通过多成分、多靶点、多途径对PCOS起治疗作用。 |
| 关键词: 网络药理学 分子对接 多囊卵巢综合征 班氏促卵助孕汤 |
| DOI：10.3969/j.issn.1674-3806.2024.10.16 |
| 分类号: |
| 基金项目:国家自然科学基金项目（编号：81960794）；广西高校中青年教师科研基础能力提升项目（编号：2022KY0290）；广西中医药大学大学生科研训练课题（编号：2021DXS01）；广西中医药大学自治区级大学生创新创业训练计划项目（编号：S202310600086） |
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| Exploring the mechanism of Ban′s Culuan Zhuyun Decoction in treatment of polycystic ovarian syndrome based on network pharmacology and molecular docking technology |
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YUE Xiaolei1, WANG Ruize2, WU Liming1, LIU Yunjia1, ZHOU Huanglei1, LI Mingxing1, HUANG Yulin1, WU Yuanyuan3, BAI Lin1, WAN Chenyanghao4, LUO Yang1, HE Guozhen1
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1.Basic Medical College, Guangxi University of Chinese Medicine, Nanning 530200, China; 2.School of Chinese Classics, Beijing University of Chinese Medicine, Beijing 102488, China; 3.Department of Gynecology, Ruikang Hospital Affiliated to Guangxi University of Chinese Medicine, Nanning 530011, China; 4.The First Clinical Faculty of Guangxi University of Chinese Medicine, Nanning 530022, China
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| Abstract: |
| ［Abstract］ Objective To explore the mechanism of Ban′s Culuan Zhuyun Decoction(CLZYD) in treatment of polycystic ovarian syndrome(PCOS) based on network pharmacology and molecular docking technology. Methods The active pharmaceutical compounds and effect targets of CLZYD were searched in TCMSP and BATMANTCM databases. The disease targets of PCOS were searched in GeneCards, DisGeNET, UniProt and Drugbank databases, and the drug-disease common target interaction network was constructed. The Cytoscape software was used to construct a drug-compound-target-disease network, and a protein-protein interaction(PPI) network was constructed by using STRING platform. The Gene Ontology(GO) function enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis were performed by using the Metascape gene function analysis platform, and the core effect targets and the core active pharmaceutical compounds were verified by using molecular docking. Results A total of 184 active pharmaceutical compounds, 362 targets of active drug compounds, 1 807 disease targets and 165 drug-disease common targets were obtained. The results of drug-compound-target-disease network analysis showed that the core active pharmaceutical compounds were quercetin, kaempferol and β-sitosterol. The results of PPI network analysis showed that the core effect targets included RAC-α serine/threonine-protein kinase(AKT1), tumor necrosis factor-α(TNF-α), interleukin-6(IL-6), interleukin-1β(IL-1β) and tumor protein 53(TP53). The results of GO function enrichment analysis showed that the biological processes of CLZYD for the treatment of PCOS mainly involved response to hormone, membrane raft and transcription factor binding. The results of KEGG pathway enrichment analysis showed that the mechanism of CLZYD for the treatment of PCOS might be related to pathways of cancer, AGE/RAGE signaling pathway in diabetic complications and chemical carcinogensis-receptor activation. The results of molecular docking showed that quercetin, kaempferol and β-sitosterol had good binding activity with AKT1, TNF-α, IL-6, IL-1β and TP53. Conclusion CLZYD can exert therapeutic effects on PCOS through multiple compounds, targets and pathways. |
| Key words: Network pharmacology Molecular docking Polycystic ovarian syndrome(PCOS) Ban′s Culuan Zhuyun Decoction(CLZYD) |
