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中国精品科技期刊2020
苏瑶,王兰,常相娜,等. 基于网络药理学及分子对接技术探讨绞股蓝防治肥胖的作用机制[J]. 食品工业科技,2022,43(4):12−23. doi: 10.13386/j.issn1002-0306.2021070083.
引用本文: 苏瑶,王兰,常相娜,等. 基于网络药理学及分子对接技术探讨绞股蓝防治肥胖的作用机制[J]. 食品工业科技,2022,43(4):12−23. doi: 10.13386/j.issn1002-0306.2021070083.
SU Yao, WANG Lan, CHANG Xiangna, et al. Mechanism of Gynostemma pentaphyllum on Prevention and Treatment of Obesity Based on Network Pharmacology and Molecular Docking Technology[J]. Science and Technology of Food Industry, 2022, 43(4): 12−23. (in Chinese with English abstract). doi: 10.13386/j.issn1002-0306.2021070083.
Citation: SU Yao, WANG Lan, CHANG Xiangna, et al. Mechanism of Gynostemma pentaphyllum on Prevention and Treatment of Obesity Based on Network Pharmacology and Molecular Docking Technology[J]. Science and Technology of Food Industry, 2022, 43(4): 12−23. (in Chinese with English abstract). doi: 10.13386/j.issn1002-0306.2021070083.

基于网络药理学及分子对接技术探讨绞股蓝防治肥胖的作用机制

Mechanism of Gynostemma pentaphyllum on Prevention and Treatment of Obesity Based on Network Pharmacology and Molecular Docking Technology

  • 摘要: 目的:通过网络药理学及分子对接技术揭示绞股蓝防治肥胖的物质基础及潜在作用机制。方法:使用TCMSP数据库结合文献补充筛选绞股蓝活性成分;使用Pubchem、Swiss target prediction数据库收集绞股蓝活性成分作用靶点;使用GeneCards、OMIM、DurgBank数据库获取肥胖疾病靶点。取绞股蓝作用靶点与疾病靶点交集为绞股蓝防治肥胖作用靶点,并使用Cytoscape3.7.2软件构建药物-化合物-靶点网络;使用STRING数据库构建靶蛋白互作PPI网络筛选核心靶点,Discovery Studio 3.5对筛选出的核心靶点与活性成分分子对接,DAVID数据库对交集靶点进行GO富集和KEGG通路注释分析,通过上述结果构建成分-靶点-通路相互作用网络模型。结果:共筛选出槲皮素、3-甲基鼠李素、人参皂苷f2、绞股蓝皂苷XXVIII等16个化合物为绞股蓝防治肥胖物质基础,107个绞股蓝治疗肥胖靶点,其中包括STAT3、AKT1、VEGFA、SRC、EGFR、MAPK3等38个关键靶点;分子对接结果显示,PPI中度值前6位核心靶点与相对应化合物3-甲基柔二醇、3-甲基鼠李素、黄夹次甙丙、a-菠菜甾醇、胆甾醇、槲皮素、人参皂苷f2、绞股蓝皂苷XXVIII有较好的结合活性,推测这些化合物可能为主要药效成分;GO分析得绞股蓝防治肥胖主要涉及细胞生长增殖过程、代谢过程等生物过程,酶结合、蛋白结合等分子功能,细胞核、细胞质等细胞组成。KEGG通路富集结果显示,绞股蓝防治肥胖通路涉及癌症信号通路、癌症中的蛋白多糖通路、PI3K-Akt信号通路、HIF-1信号通路等。结论:本研究初步揭示了绞股蓝可通过多成分、多靶点、多通路影响机体脂肪细胞增殖分化、糖脂代谢及维持机体稳态等多方面实现肥胖防治作用,为进一步研究其有效成分及分子机制提供依据。

     

    Abstract: Objective: The study revealed the material basis and potential mechanism of Gynostemma pentaphyllum for preventing obesity through network pharmacology and molecular docking technology. Methods: Using TCMSP database combined with literatures to supplement the screening of active ingredients. Using Pubchem and Swiss target prediction databases to collect the targets of active ingredients of Gynostemma pentaphyllum. Using GeneCards, OMIM and DurgBank databases to obtain obesity targets. Taking the intersection of Gynostemma pentaphyllum action targets and disease targets as Gynostemma pentaphyllum prevention and treatment targets for obesity, and using Cytoscape 3.7.2 software to construct a drug-compound-target network. The STRING database was used to construct a target protein interaction PPI network to screen core targets, Discovery Studio 3.5 was used to docks the selected core targets with the active ingredient molecules, DAVID database performs GO enrichment and KEGG pathway annotation analysised on intersection targets, and built a component-target-pathway interaction network model based on the above results. Results: A total of 16 compounds including quercetin, 3'-methyleriodictyol, ginsenoside f2, and gypenoside XXVIII were selected as the material basis for the prevention and treatment of obesity in Gynostemma pentaphyllum, and 107 targets for the treatment of obesity, including STAT3, AKT1, VEGFA , SRC, EGFR, MAPK3 and other 38 key targets. The results of molecular docking showed that the top 6 core targets of PPI had good binding activities with the corresponding compounds 3'-methyleriodictyol, Rhamnazin, Ruvoside, Spinasterol, ginsenoside f2, CLR, quercetin, Gypenoside XXVIII, speculate on these components may be the main pharmacodynamic components. GO analysis showed that the prevention and treatment of obesity by Gynostemma pentaphyllum mainly involved biological processes such as cell growth, proliferation and metabolic processes, molecular functions such as enzyme binding, protein binding, cellular components such as nucleus and cytoplasm. KEGG pathway enrichment results showed that pathway involving cancer signaling pathways, proteoglycan pathways in cancer, PI3K-Akt signaling pathways, and HIF-1 signaling pathways. Conclusion: This study initially revealed that Gynostemma pentaphyllum could affect the proliferation and differentiation of adipocytes, glucose and lipid metabolism, and maintain body homeostasis through multiple components, multiple targets, and multiple pathways to achieve obesity prevention and treatment, would provide a basis for further research on the effective ingredients and molecular mechanisms.

     

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