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欧晨,宋厚盼,李洁,陈向东,彭清华.基于网络药理学和分子对接探讨密蒙花颗粒剂治疗干眼的作用机制[J].湖南中医药大学学报英文版,2020,40(7):797-804.[Click to copy
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| 基于网络药理学和分子对接探讨密蒙花颗粒剂治疗干眼的作用机制 |
| 欧晨,宋厚盼,李洁,陈向东,彭清华 |
| (湖南中医药大学, 湖南 长沙 410208;湖南中医药大学第一附属医院, 湖南 长沙 410007) |
| 摘要: |
| 目的 运用网络药理学方法和分子对接技术探究密蒙花颗粒剂治疗干眼可能的作用机制。方法 通过运用中药系统药理学数据库与分析平台（TCMSP）筛选出密蒙花颗粒剂口服生物利用度≥ 30%和类药性≥ 0.18的化合物作为候选药效成分，根据TCMSP的"Related Targets"对密蒙花颗粒剂的活性成分的作用靶点进行预测，采用Cytoscape 3.6.0软件构建化合物-靶点网络。通过OMIM、DisGeNET数据库查找干眼相关基因，通过STRING数据库进行蛋白质相互作用分析。通过Venny图将密蒙花颗粒剂活性成分靶点与干眼疾病靶点取交集，得到密蒙花颗粒剂有效活性成分治疗干眼的关键靶点，构建药物-活性成分-关键靶点-疾病网络。使用DAVID数据库对关键靶点进行GO功能注释和KEGG通路富集。运用AutoDock vina 1.1.2软件对选取的密蒙花颗粒剂主要活性成分与关键靶点进行分子对接。结果 得到密蒙花颗粒剂对应靶点的活性成分46个，预测作用靶点248个，干眼相关基因237个，密蒙花颗粒剂治疗干眼的关键靶点18个，靶点参与的功能主要有细胞增殖调控、基因表达的调控、细胞凋亡、蛋白磷酸化、免疫反应、衰老、调控细胞炎症相关因子等，作用的主要通路为糖尿病、NOD样受体、Toll样受体、MAPK信号通路等。分子对接的结果显示主要活性成分与获得的有效靶点具有较好结合活性。结论 密蒙花颗粒剂可能主要通过抑制炎症相关因子和通路，减轻泪腺组织的炎症，从而达到治疗干眼的目的。 |
| 关键词: 密蒙花颗粒剂 干眼 网络药理学 分子对接 作用机制 |
| DOI：10.3969/j.issn.1674-070X.2020.07.005 |
| Received:April 17, 2020 |
| 基金项目:国家自然科学基金（30772824，81804150）；中医药防治五官科疾病湖南省重点实验室建设项目（2017TP1018）；湖南省中医药防治眼病与视功能保护工程技术研究中心建设项目（2018TP2008）；2019年湖南省研究生科研创新项目（CX20190586）；湖南中医药大学研究生创新课题（2018CX40）。 |
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| Discussion on Action Mechanism of Mimenghua Granule in the Treatment of Dry Eye Based on Network Pharmacology and Molecular Docking |
| OU Chen,SONG Houpan,LI Jie,CHEN Xiangdong,PENG Qinghua |
| (Hunan University of Chinese Medicine, Changsha, Hunan 410208, China;The First Affiliated Hospital of Hunan University of Chinese Medicine, Changsha, Hunan 410007, China) |
| Abstract: |
| Objective To explore the possible action mechanism of Mimenghua Granule in the treatment of dry eye by using network pharmacology and molecular docking. Methods Compounds with oral bioavailability of 30% or more and drug-like ratio of 0.18 or higher in Mimenghua Granule were screened as candidate drug-effect ingredients by TCMSP database, and then predict the target of active ingredients of Mimenghua Granule according to "Related Targets" of TCMSP. The compounds-target interaction network was constructed by Cytoscape 3.6.0. The genes for dry eye was searched by OMIM and DisGeNET, and protein interaction analysis was performed through STRING database. The target of active ingredients of Mimenghua Granule intersects with the target of dry eye through the Venny diagram. The key targets of effective active ingredients of Mimenghua Granule to treat dry eye were obtained, and the drug-active component-key target-disease network was constructed. DAVID was used to perform GO function annotation and KEGG pathway enrichment on key targets. The main active components of Mimenghua Granule and the main target were performed molecular docking by AutoDock vina 1.1.2. Results Totally 46 active ingredients, 248 predicted targets, and 237 genes related to dry eye were identified. 18 key targets of Mimenghua Granule to treat dry eye were obtained. The targets were involved in regulation of cell proliferation, gene expression, cell apoptosis, protein phosphorylation, immune response, aging, regulation of cell inflammation-related factors, etc. The main pathways of action were diabetes mellitus, NOD-like receptor signaling pathway, Toll-like receptor signaling pathway, MAPK signaling pathway. The results of molecular docking showed that the main active components had good binding with the effective target. Conclusion Mimenghua Granule may reduce inflammation of lacrimal tissue through inhibiting inflammatory related factors and pathways to treat dry eye. |
| Key words: Mimenghua Granule dry eye network pharmacology molecular docking action mechanism |
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