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基于网络药理学和分子对接探索荷叶的降脂减肥机制

Explore the Lipid-Lowering and Weight-Reducing Mechanism of Lotus Leaf Based on Network Pharmacology and Molecular Docking.

作者信息

Zhou Guangjiao, Feng Xuehua, Tao Ali

机构信息

Bozhou Vocational and Technical College, Bozhou 236800, China.

College of Pharmacy, Anhui Xinhua University, Hefei 230088, China.

出版信息

Evid Based Complement Alternat Med. 2021 Oct 27;2021:1464027. doi: 10.1155/2021/1464027. eCollection 2021.

Abstract

OBJECTIVE

To predict the target of the active ingredient of lotus leaf for lowering fat and losing weight. Explore its multicomponent, multitarget, multipath mechanism.

METHODS

Screen the main active ingredients of lotus leaves through the TCMSP database, and use the TCMSP database to predict the potential targets of the active ingredients. Obtain obesity-related targets from the human genome annotation (GeneCards) database. Use Venn software to take the intersection of the two to obtain the effect target of the lotus leaf lipid-lowering and weight-reducing effects. Use Cytoscape 3.6.0 software to construct an effective ingredient-target network. Use the STRING database to construct an intersection target protein interaction (PPI) network, visualize it with Cytoscape 3.6.0 software, and perform network topology analysis to obtain the core target. Use the DAVID database to perform gene ontology (GO) and metabolic pathway (KEGG) enrichment analysis for the above targets. Use AutoDockTools software for molecular docking to verify the binding strength.

RESULTS

A total of 15 main active ingredients such as quercetin, isorhamnetin, sitosterol, and kaempferol were obtained, which can act on 135 targets related to obesity. These targets are significantly enriched in multiple GO and KEGG entries such as hypoxia response, positive regulation of gene expression, response to toxic substances, aging, and positive regulation of RNA polymerase II promoter transcription. Molecular docking shows that flavonoids such as quercetin have better binding to the target protein Akt1.

CONCLUSION

The lipid-lowering and weight-reducing effects of lotus leaf embody the characteristics of multicomponent, multitarget, and multipathway of traditional Chinese medicine, which provides a certain scientific basis for the screening and in-depth study of the effective ingredients of lotus leaf.

摘要

目的

预测荷叶降血脂、减肥有效成分的作用靶点,探讨其多成分、多靶点、多途径作用机制。

方法

通过中药系统药理学数据库与分析平台(TCMSP)筛选荷叶主要活性成分,并利用该数据库预测活性成分潜在靶点;从人类基因注释(GeneCards)数据库获取肥胖相关靶点;运用Venn软件取两者交集得到荷叶降脂减肥作用的效应靶点;利用Cytoscape 3.6.0软件构建有效成分-靶点网络;利用STRING数据库构建交集靶点蛋白相互作用(PPI)网络,并用Cytoscape 3.6.0软件进行可视化,进行网络拓扑分析得到核心靶点;利用DAVID数据库对上述靶点进行基因本体论(GO)和代谢通路(KEGG)富集分析;使用AutoDockTools软件进行分子对接验证结合强度。

结果

共获得槲皮素、异鼠李素、甾醇、山柰酚等15种主要活性成分,这些成分可作用于135个与肥胖相关的靶点,这些靶点在缺氧反应、基因表达正调控、对有毒物质的反应、衰老以及RNA聚合酶II启动子转录正调控等多个GO和KEGG条目中显著富集。分子对接表明,槲皮素等黄酮类化合物与靶蛋白Akt1具有较好的结合性。

结论

荷叶降脂减肥作用体现了中药多成分、多靶点、多途径的特点,为荷叶有效成分的筛选及深入研究提供了一定的科学依据。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9bba/8566053/0deb71f26b0e/ECAM2021-1464027.001.jpg

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