基于网络药理学和分子对接探讨苦参治疗心血管疾病的机制研究
Mechanism of Sophora flavescens in the Treatment of Cardiovascular Diseases Based on Network Pharmacology and Molecular Docking
DOI: 10.12677/TCM.2022.112041, PDF,  被引量    国家自然科学基金支持
作者: 马晶鑫：贵州中医药大学，贵州 贵阳；太原市中心医院内分泌代谢中心，山西 太原；郭金洲, 陈海宁, 谢 珂, 全德森, 杜京晏, 田维毅, 蔡 琨*：贵州中医药大学，贵州 贵阳
关键词: 苦参；心血管疾病；作用机制；网络药理学；分子对接；Sophora flavescens Ait.； Cardiovascular； Mechanism of Action； Network Pharmacology； Molecular Docking
摘要: 目的：清热类中药苦参具有治疗心血管疾病的潜力，但其作用机制尚不明确。本研究基于网络药理学的方法及分子对接来系统地揭示苦参对治疗心血管疾病的潜在机制。方法：通过TCMSP检索筛选苦参的活性成分及靶点，在GeneCards数据库中寻找心血管疾病的相关靶点，取交集基因进行蛋白互作分析，GO生物富集及Kegg富集分析，最后采用分子对接进行验证。结果：得到苦参的活性成分有45个，取交集基因得到132个，蛋白互作分析发现MAPK1、JUN和TP53治疗心血管疾病的作用，Kegg富集结果发现，苦参治疗心血管疾病主要通过PI3K/AKT、TNF、HIF-1和Toll受体等信号通路进行调控。分子对接结果表明，苦参中的活性成分sophocarpine、Inermin、Wighteone、formononetin、matrine、luteolin、hyperforin等成分与HSP90AA1、MAPK1、JUN和TP53具有较好的结合能力。结论：苦参可能是通过4’-三羟基-6-异戊烯黄酮(Wighteone)、7-羟基-4’-甲氧异黄酮(formononetin)、苦参碱(matrine)、木犀草素(luteolin)等化学成分调控PI3K/AKT等信号通路上的MAPK1、JUN和TP53等基因发挥治疗心血管疾病作用，并为后续研究提供思路。
Abstract: Objective: Sophora flavescens has the potential to treat cardiovascular diseases, but its mechanism is not clear. Studies have shown that Sophora flavescens has the effect of treating cardiovascular diseases. Methods: The active components and targets of Sophora flavescens were screened by TCMSP, and the related targets of cardiovascular diseases were searched in GeneCards database. The intersection genes were taken for protein interaction analysis, and GO bioconcentration and Kegg enrichment analysis were found. Finally, molecular docking was used for verification. Results: 45 active components were obtained from Sophora flavescens, and 132 cross-over genes were obtained. Protein interaction analysis showed that MAPK1, JUN and TP53 played a role in the treatment of cardiovascular diseases. Kegg enrichment results showed that the treatment of cardiovascular diseases by Sophora flavescens was mainly regulated by PI3K/AKT, TNF, HIF-1 and Toll receptors. Molecular docking results showed that sophocarpine, Inermin, Wighteone, formononetin, matrine, luteolin, hyperforin and other active ingredients in Sophora flavescens had good binding ability with HSP90AA1, MAPK1, JUN and TP53. Conclusion: Sophora flavescens may be through Wighteone, formononetin, matrine, luteolin, etc. Chemical constituents regulate MAPK1, JUN and TP53 genes in PI3K/AKT signaling pathways to treat cardiovascular diseases. Last, it can provide ideas for future research.
文章引用：马晶鑫, 郭金洲, 陈海宁, 谢珂, 全德森, 杜京晏, 田维毅, 蔡琨. 基于网络药理学和分子对接探讨苦参治疗心血管疾病的机制研究[J]. 中医学, 2022, 11(2): 272-284. https://doi.org/10.12677/TCM.2022.112041

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