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孙宁,于文晓,袁芳.基于网络药理学和分子对接技术探讨桑梅止咳颗粒治疗COPD的作用机制[J].湖南中医药大学学报英文版,2021,41(12):1905-1913.[Click to copy
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| 基于网络药理学和分子对接技术探讨桑梅止咳颗粒治疗COPD的作用机制 |
| 孙宁,于文晓,袁芳 |
| (北京市第一中西医结合医院, 北京 100026;中国中医科学院西苑医院男科, 北京 100091;首都医科大学附属北京中医医院, 北京 100069) |
| 摘要: |
| 目的 分析桑梅止咳颗粒的有效活性成分及其治疗慢性阻塞性肺疾病（chronic obstructive pulmonary disease，COPD）的分子机制。方法 分别通过TCMSP数据库、SymMap数据库、GeneCards数据库查找桑梅止咳颗粒中12味中药的有效活性成分及其靶点蛋白和人类COPD相关的作用靶点，构建有效活性成分-疾病靶点的网络图；蛋白相互作用（PPI）网络通过STRING数据库进行构建，通过Metascape数据库进行GO和KEGG富集分析；最后使用分子对接技术对有效活性成分和靶点进行验证。结果 经过筛选，桑梅止咳颗粒中的槲皮素、山柰酚、β-谷甾醇、木犀草素等多个关键活性成分，可能通过作用于白介素6（interleukin-6，IL-6）、白细胞介素-1β（Interleukin-1 beta，IL-1β）、肿瘤坏死因子（tumor necrosis factor，TNF）、髓过氧物酶（myeloperoxidase，MPO）、有丝分裂原激活蛋白激酶14（mitogen-activated protein kinase 14，MAPK14）等核心基因表达的蛋白参与桑梅止咳颗粒的治疗。KEGG富集分析所涉及的通路包括IL-17信号通路（IL-17 signaling pathway）、谷胱甘肽代谢（glutathione metabolism）、Th1和Th2细胞分化（Th1 and Th2 cell differentiation）、HIF-1信号通路（HIF-1 signaling pathway）、趋化因子信号通路（chemokine signaling pathway）等。选取关键活性成分槲皮素、山柰酚、β-谷甾醇和PPI核心基因IL-6、TNF、MAPK14进行分子对接。IL-6与槲皮素、山柰酚和β-谷甾醇的对接能分别为-4.83、-5.74、-4.89 kJ/mol；TNF与槲皮素、山柰酚和β-谷甾醇的对接能分别为-7.69、-8.57、-7.21 kJ/mol；MAPK14与槲皮素、山柰酚和β-谷甾醇的对接能分别为-5.0、-5.5、-5.68 kJ/mol。结论 桑梅止咳颗粒可通过多成分、多靶点、多通路的复杂作用机制发挥抗炎作用，进而对COPD起到治疗作用。 |
| 关键词: 桑梅止咳颗粒 慢性阻塞性肺疾病 网络药理学 分子对接 作用机制 |
| DOI：10.3969/j.issn.1674-070X.2021.12.016 |
| Received:June 21, 2021 |
| 基金项目:国家自然科学基金面上项目（81273689）。 |
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| Molecular Mechanism of Sangmeizhike Granule in Treating COPD Based on Network Pharmacology and Molecular Docking |
| SUN Ning,YU Wenxiao,YUAN Fang |
| (Beijing First Hospital of Integrated Traditional Chinese and Western Medicine, Beijing 100026, China;Department of Andrology, Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China;Beijing Traditional Chinese Medicine Hospital Affiliated to Capital Medical University, Beijing 100069, China) |
| Abstract: |
| Objective To analyze active components and molecular mechanism of Sangmeizhike Granule in treating chronic obstructive pulmonary disease (COPD). Methods The TCMSP database, SymMap database and GeneCards database were used to screen out potential active substances and the targets related to human COPD separately; the network of active substances and disease targets was pictured; protein-protein interaction (PPI) network was built by STRING database platform; GO enrichment analysis and KEGG enrichment analysis were analyzed by Metascape database. Finally, molecular docking technology was used to verify the active ingredients and targets. Results After screening, many key components in Sangmeizhike Granule might be effective for COPD treatment through interleukin-6 (IL-6), interleukin-1 beta (IL-1β), tumor necrosis factor (TNF), myeloperoxidase (MPO), mitogen-activated protein kinase 14 (MAPK14), namely quercetin, kaempferol, beta-sitosterol, luteolin etc. KEGG enrichment analysis results included IL-17 signaling pathway, glutathione metabolism, Th1 and Th2 cell differentiation, HIF-1 signaling pathway, chemokine signaling pathway. The key active ingredients quercetin (MOL000098), kaempferol (MOL000422), β-sitosterol (MOL000358) and PPI core genes IL-6, TNF, MAPK14 were selected for molecular docking. The docking energies of IL-6 with quercetin, kaempferol and β-sitosterol were -4.83, -5.74, and -4.89 kJ/mol, respectively; the docking energies of TNF with quercetin, kaempferol and β-sitosterol were -7.69, -8.57, -7.21 kJ/mol; the docking energies of MAPK14 with quercetin, kaempferol and β-sitosterol were -5.0, -5.5, -5.68 kJ/mol, respectively. Conclusion Sangmeizhike Granule can treat COPD through the complex action mechanism of multiple components, multiple targets and multiple pathways by anti-inflammatory. |
| Key words: Sangmeizhike Granule chronic obstructive pulmonary disease network pharmacology molecular docking mechanism of action |
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