| 引用本文:王亮1，2，3，王鹏1，2，3，侯晓圆1，2，3，李晨1，2，3，张俊修2,3，李绍旦2,3，杨明会2,3.和胃安神方治疗失眠的网络药理学和分子对接机制研究[J].世界中医药,2022,(05):. |
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| 和胃安神方治疗失眠的网络药理学和分子对接机制研究 |
| Mechanism of Hewei Anshen Formula in Treating Insomnia based on Network Pharmacology and Molecular Docking |
| 投稿时间：2021-02-15 |
| DOI：10.3969/j.issn.1673-7202.2022.05.013 |
| 中文关键词: 和胃安神方 失眠 网络药理学 分子对接 作用机制 中药药理 山柰酚 |
| English Keywords:Hewei Anshen Formula Insomnia Network pharmacology Molecular docking Mechanism Pharmacology of Chinese medicine Kaempferol |
| 基金项目:国家自然科学基金面上项目（82174283）；中组部“万人计划”科技创新领军人才基金项目（[2014]12）；中医药传承与创新“百千万”人才工程岐黄学者基金项目（[2018]12） |
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| 中文摘要: |
| 目的：通过网络药理学和分子对接研究和胃安神方（HWASF）治疗失眠的作用机制。方法：采用中药系统药理学数据库与分析平台（TCMSP），筛选出HWASF主要有效成分和各中药靶蛋白；在生物信息综合数据库（GeneCards）搜索失眠疾病靶点；利用R语言将HWASF-Insomnia靶点取交集并绘制韦恩图，上传STRING和Cytoscape构建蛋白质-蛋白质相互作用(PPI)网络图；交集靶点投射到Metascape基因本体（GO）富集分析和京都基因和基因组百科全书（KEGG）通路富集分析；采用Cytoscape插件构建调控网络图；以蛋白自带配体为中心完成分子对接等可视化操作、构象评分和结合模式分析。结果：通过TCMSP并结合文献，筛选出HWASF中19个有效成分与134个中药靶点数；GeneCards数据库获得1 074个失眠靶点，经韦恩图得到49个HWASF-Insomnia共有靶点；GO富集发现HWASF治疗失眠可能参与第二信使介导信号传输、凋亡等多项生物过程，体现突触后膜整体成分、细胞体等多种细胞功能，包括肾上腺素能受体活性、神经递质受体活性等多类分子功能；筛选其靶点富集于多巴胺能突触、5-羟色胺能突触等多条KEGG信号通路，涉及药物代谢、神经递质、细胞凋亡、免疫等功能。分子对接发现HWASF可通过山柰酚等有效成分作用于RELA等失眠靶点达到治疗失眠作用。结论：HWASF治疗失眠的作用机制可能与其调控RELA、TNF、FOS等核心基因及其通路的多靶点、多成分、多途径有密切关系。 |
| English Summary: |
| To investigate the mechanism of Hewei Anshen Formula(HWASF) in the treatment of insomnia through network pharmacology and molecular docking.Methods:The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) was used to screen the main active ingredients of HWASF and target proteins of each Chinese medicine.The insomnia targets were searched in Genecards.The HWASF-insomnia targets intersected by R language and the Venn diagram was drawn and uploaded into STRING and Cytoscape to construct the protein-protein interaction(PPI) network.The intersection targets were projected to Metascape for Gene Ontology(GO) and Eyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis.The plugin of Cytoscape was adopted to construct regulatory network.By molecular docking，visualization operations，conformational scoring and binding mode analysis were completed with protein self-ligands as the center.Results:Nineteen active ingredients and 134 Chinese medicine targets in HWASF were screened through TCMSP combined with literature.A total of 1 074 insomnia targets were obtained from GeneCards，and 49 HWASF-insomnia common targets were obtained by the Venn diagram.GO enrichment analysis found HWASF in the treatment of insomnia may be involved in a number of biological processes such as second messenger-mediated signal transduction and apoptosis，reflecting various cellular functions such as those of the overall composition of postsynaptic membrane and cell body，which include adrenergic receptor activity，neurotransmitter receptors activity and other molecular functions.The screened targets were enriched in multiple KEGG signaling pathways such as dopaminergic and serotonergic synapses，involving drug metabolism，neurotransmitter function，apoptosis，and immunity.Molecular docking indicated that HWASF treated insomnia by acting on insomnia targets such as RELA via active ingredients such as kaempferol.Conclusion:The mechanism of HWASF in the treatment of insomnia may be closely related to its multi-target，multi-component and multi-pathway regulation of core genes such as RELA，TNF，and FOS and their pathways. |
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