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赵达,赵振宇,叶嘉豪,胡志希.基于网络药理学和分子对接技术探讨芪苈强心胶囊治疗慢性心力衰竭的作用机制[J].湖南中医药大学学报英文版,2022,42(6):950-957.[Click to copy
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| 基于网络药理学和分子对接技术探讨芪苈强心胶囊治疗慢性心力衰竭的作用机制 |
| 赵达,赵振宇,叶嘉豪,胡志希 |
| (湖南中医药大学, 湖南 长沙 410208) |
| 摘要: |
| 目的 基于网络药理学和分子对接技术探讨芪苈强心胶囊治疗慢性心力衰竭的作用机制。方法 利用BATMAN-TCM平台检索芪苈强心胶囊的化学成分和靶点，通过GeneCards、OMIM、DisGeNET以及NCBI数据库获得慢性心力衰竭相关的靶点，利用PERL软件将中药和疾病的基因进行合并，得到交集基因，构建“中药-疾病”靶点数据库，利用Cytoscape 3.7.2绘制“中药-疾病-有效成分-靶点”网络图，筛选出核心有效成分；利用STRING数据库构建蛋白质相互作用（protein-protein interaction,PPI）网络图，筛选出核心靶点，利用Bioconductor数据库和R版本4.0.4(64 bit)软件对靶点进行基因本体（gene ontology,GO）注释描述和京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomics,KEGG）富集分析，并通过Autodock软件对核心有效成分以及靶点进行分子对接。结果 筛选出芪苈强心胶囊相关有效成分285个，非重复药物靶点772个；得到慢性心力衰竭疾病靶点1982个，“中药-疾病”交集基因共238个，“中药－疾病-有效成分-靶点”网络图得到核心有效成分分别为韦德醇、人参皂苷Rb2、十三烷酸、十五烷酸、十六烷酸、花生酸、月桂酸；PPI网络得到核心靶点为INS、ALB、AKT1、TNF、CREB1、TP53。GO富集分析预测出芪苈强心胶囊对慢性心力衰竭治疗可能涉及肌肉系统过程、调节血液循环、血管直径的调节等过程； KEGG富集分析结果预测出芪苈强心胶囊治疗慢性心力衰竭可能与cGMP-PKG信号通路、钙信号通路、cAMP信号通路相关。分子对接结果显示：结合能绝对值排名前2分别为韦德醇和ALB（-9.41 kcal/mol），以及韦德醇与TNF（-9.24 kcal/mol）。结论 本研究探讨了芪苈强心胶囊治疗慢性心力衰竭的活性成分及其作用机制，证明芪苈强心胶囊可能通过韦德醇、人参皂苷Rb2等有效成分作用于cGMP-PKG信号通路、钙信号通路等通路，进而调控INS、ALB等相关靶点，起到治疗慢性心力衰竭的作用。 |
| 关键词: 慢性心力衰竭 芪苈强心胶囊 网络药理学 分子对接 |
| DOI：10.3969/j.issn.1674－070X.２０22.06.013 |
| Received:November 06, 2021 |
| 基金项目:国家自然科学基金面上项目(81774208);广东省重点领域研发项目(2020B1111100001);湖南省自然科学基金面上项目(2020JJ4062)。 |
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| The mechanism of Qiliqiangxin Capsule in the treatment of chronic heart failure based on network pharmacology and molecular docking technology |
| ZHAO Da,ZHAO Zhenyu,YE Jiahao,HU Zhixi |
| (Hunan University of Chinese Medicine, Changsha, Hunan 410208, China) |
| Abstract: |
| Objective To explore the mechanism of Qiliqiangxin Capsule in the treatment of chronic heart failure based on network pharmacology and molecular docking technology. Methods BATMAN-TCM platform was used to search the chemical components and targets of Qiliqiangxin Capsule, GeneCards, OMIM, DisGeNET and NCBI databases were used to obtain targets related to chronic heart failure, PERL software was used to merge the genes of Chinese medicine and disease to obtain the intersection genes, a "Chinese medicine-disease" target database was constructed, and Cytoscape 3.7.2 was used to draw "Chinese medicine-disease-effective components-targets" network diagram to screen out the core effective components; the STRING database was used to construct a protein-protein interaction (PPI) network diagram to screen out the core targets, the Bioconductor database and R version 4.0.4 (64 bit) software were used to perform gene ontology (GO) and Kyoto encyclopedia of genes and genomics (KEGG) enrichment analysis on the targets, and the core active ingredients and targets were molecularly docked through Autodock software. Results A total of 285 relevant active ingredients of Qiliqiangxin Capsule and 772 non-repetitive drug targets were screened out; 1982 targets for chronic heart failure diseases were obtained, and a total of 238 "Chinese medicine-disease" cross genes were obtained. The core active ingredients obtained from the "Chinese medicine-disease-effective-targets" network diagram were Widdrol, ginsenoside-Rb2, tridecanoic acid, pentadecanoic acid, hexadecanoic acid, arachidic acid, and lauric acid; the core targets obtained by the PPI network were INS, ALB, AKT1, TNF, CREB1, TP53. GO enrichment analysis predicted that Qiliqiangxin Capsule treatment of chronic heart failure may involve the processes of the muscular system, the regulation of blood circulation, and the adjustment of blood vessel diameter; the KEGG enrichment analysis predicted that Qiliqiangxin Capsule treatment of chronic heart failure may be related to the cGMP-PKG signaling pathway, calcium signaling pathway, and cAMP signaling pathway. The results of molecular docking showed that the top two absolute binding energy values were Widdrol and ALB (-9.41 kcal/mol), and Widdrol and TNF (-9.24 kcal/mol). Conclusion This study explored the active ingredients of Qiliqiangxin Capsules on chronic heart failure and their mechanism of action, and proved that Qiliqiangxin Capsules may act on cGMP-PKG signaling pathway and calcium signaling pathway through active ingredients such as Widdrol and ginsenoside-Rb2, and then regulate INS, ALB and other related targets, play a role in the treatment of chronic heart failure. |
| Key words: chronic heart failure Qiliqiangxin Capsule network pharmacology molecular docking |
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