基于网络药理学及分子对接技术探讨熟地黄-当归药对对男性不育症作用的机制
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R285

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崔云全国名老中医药专家传承工作室建设项目(国中医药人教函〔2022〕75号);浙江省中医药科学研究基金项目(2022ZB337,2022ZB311); 浙江省中医药科技计划项目(2023ZF161,2023ZF042);宁波市中医医学重点学科建设计划(2022-Z04)


Study on the Mechanism of Rehmanniae Radix Praeparata- Angelicae Sinensis Radix on Male Infertility Based on Network Pharmacology and Molecular Docking Technology
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    目的:运用网络药理学和分子对接技术探讨熟地黄-当归药对治疗男性不育症的作用机制。方 法:通过检索中药系统药理数据库与分析平台(TCMSP) 数据库及查阅文献筛选出熟地黄-当归药对的活性成 分和对应靶点,借助GeneCards、人类孟德尔遗传数据库(OMIM) 和DisGeNET 数据库收集男性不育症作用靶 点并通过Venny 2.1.0 获得药物-疾病共同作用靶点,再利用Cytoscape 3.9.0 软件构建“药对-活性成分-作用靶 点”调控网络并进行拓扑分析。然后用STRING 数据库作蛋白互作(PPI) 分析筛选核心靶点。再用DAVID 数 据库对共同作用靶点进行基因本体(GO) 富集分析与京都基因与基因组百科全书(KEGG) 通路分析并构建 “成分-靶点-关键通路”网络图。最后用AutoDock 软件通过分子对接验证活性成分与核心靶点的结合能力。 结果:熟地黄-当归药对存在6 个活性成分及57 个相关作用靶点,与男性不育症的1 361 个靶点有19 个交集 靶点。这些靶点涉及蛋白结合、蛋白二聚体活动、酶结合、细胞老化与凋亡过程等生物学过程,干预癌症通 路、Apoptosis 通路、Hepatitis B 通路、TNF 信号通路等发挥治疗作用。分子对接验证了各活性成分与其对应的 作用靶点具有良好的对接活性。结论:熟地黄-当归药对可能从蛋白多糖信号通路调控、抑制炎症、神经调 节、抑制细胞老化与凋亡等方面对男性不育症起到治疗作用。

    Abstract:

    Abstract:Objective:To explore the mechanism of Rehmanniae Radix Praeparata-Angelicae Sinensis Radix in the treatment of male infertility by using network pharmacology and molecular docking technology. Methods: The active components and corresponding targets of Rehmanniae Radix Praeparata- Angelicae Sinensis Radix were screened by searching the TCMSP database and literature, and the male infertility target was collected by using GeneCards, the human Mendelian genetic database (OMIM) and the DisGeNET database, and the drug- disease target was obtained by Venny 2.1.0. Then, the regulatory network of "drug pairs-active component targets" was constructed by using Cytoscape 3.9.0 software and topology analysis was carried out. Then STRING database was used for protein- protein interaction (PPI) analysis to screen core targets. Then the DAVID database is used to enrich and analyze the gene ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways of the co-acting targets,and a "component-targets-key pathways" network diagram is constructed. Finally,AutoDock software was used to verify the binding ability of active components to core targets through molecular docking. Results : There were 6 active components and 57 related targets in the drug pair of Rehmanniae Radix Praeparata- Angelicae Sinensis Radix,and 19 cross targets with 1 361 targets of male infertility. These targets involve biological processes such as protein binding, protein dimer activity, enzyme binding, cell aging and apoptosis,and play a therapeutic role in cancer pathway,Apoptosis pathway,Hepatitis B pathway,TNF signal pathway, etc. Molecular docking verified that each active component and its corresponding target have good docking activity. Conclusion:The drug pair of Rehmanniae Radix Praeparata-Angelicae Sinensis Radix may play a therapeutic role in male infertility from the aspects of regulation of proteoglycan signal pathway,inhibition of inflammation,neuroregulation,inhibition of cell aging and apoptosis.

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叶有骏,崔云,徐新宇,应志康,管鹏飞,闫译,刘磊,钱文君.基于网络药理学及分子对接技术探讨熟地黄-当归药对对男性不育症作用的机制[J].新中医,2023,55(5):28-35

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  • 在线发布日期: 2023-03-15
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