[Objectives]This study was conducted to explore the mechanism of Ganlu Yin in the treatment of COVID-19 based on network pharmacology and molecular docking technology. [Methods] TCMSP, ETCM and TCMID databases were us...[Objectives]This study was conducted to explore the mechanism of Ganlu Yin in the treatment of COVID-19 based on network pharmacology and molecular docking technology. [Methods] TCMSP, ETCM and TCMID databases were used to dig out the chemical components in the compound ingredients of Ganlu Yin. Swiss ADME platform was used for ADME screening and Swiss Target Prediction server was used to predict potential targets of chemical components. The COVID-19 related genes were obtained from GeneCards database and Drugbank website, and the intersection targets between Ganlu Yin and COVID-19 were obtained by Venn analysis. The targets were imported into String analysis platform to construct a protein interaction network, and Cytoscape 3.9.0 software was used for visualization processing. GO enrichment and KEGG pathway analysis were performed on the intersection targets through David database. The core components, clinical antiviral drugs, core targets and novel Coronavirus(SARS-COV-2) hydrolase 3 CLpro(Mpro), omicron B.1.1.529 spike protein and angiotensin converting enzyme 2(ACE2) were tested by molecular docking. [Results] A total of 213 effective chemical components and 1 023 drug targets in Ganlu Yin were screened out, including 4 620 COVID-19 related genes and 328 intersection targets. The core components mainly included β-sitosterol, quercetin, and kaherol. The key core targets involved GAPDH, AKT1, TNF, ALB, and EGFR, etc. A total of 241 items were screened by GO functional enrichment, including inflammatory response, protein phosphorylation, positive regulation of gene expression and other biological processes. A total of 85 KEGG pathways were screened out, which were mainly enriched in influenza A, HIF-1 signaling pathway, hepatitis C and other pathways. The results of molecular docking showed that the core chemical components in Ganlu Yin had good binding ability with core targets and disease targets ACE2, 3 CLpro and spike protein, especially kahenol with ACE2, β-sitosterol with 3 CLpro, and quercetin with spike protein. [Conclusions] Prescription Ganlu Yin has the characteristics of multi-component and multi-target action, and can treat COVID-19 through multiple signaling pathways.展开更多
Taking the Qi and Yin deficiency syndrome as an example,the research method of pharmacology of syndrome management system was proposed.By means of text mining,systematic pharmacology and target analysis,to attempt to ...Taking the Qi and Yin deficiency syndrome as an example,the research method of pharmacology of syndrome management system was proposed.By means of text mining,systematic pharmacology and target analysis,to attempt to reveal the essence of the corresponding syndrome by studying the drugs and targets of Qi and Yin deficiency.Fourteen Chinese herbs treating Qi and Yin deficiency were retrieved and used more than 30 times,and 9,317 related targets were predicted.The common targets of action were 85.Topological analysis was carried out by using degree centrality,closeness centrality and betweenness centrality to confirm that estrogen receptor(ESR1),tumor necrosis factor(TNF),D(2)dopamine receptor(DRD2),vitamin D3 receptor(VDR),glucocorticoid receptor(NR3C1),acetylcholinesterase(ACHE)and endothelin-1(EDN1)were highly correlated with Qi and Yin deficiency syndrome.Through the target to find Qi and Yin deficiency syndrome corresponding to 17 categories of diseases.A new idea was provided for studying the biological essence of TCM clinical syndrome differentiation.展开更多
文摘[Objectives]This study was conducted to explore the mechanism of Ganlu Yin in the treatment of COVID-19 based on network pharmacology and molecular docking technology. [Methods] TCMSP, ETCM and TCMID databases were used to dig out the chemical components in the compound ingredients of Ganlu Yin. Swiss ADME platform was used for ADME screening and Swiss Target Prediction server was used to predict potential targets of chemical components. The COVID-19 related genes were obtained from GeneCards database and Drugbank website, and the intersection targets between Ganlu Yin and COVID-19 were obtained by Venn analysis. The targets were imported into String analysis platform to construct a protein interaction network, and Cytoscape 3.9.0 software was used for visualization processing. GO enrichment and KEGG pathway analysis were performed on the intersection targets through David database. The core components, clinical antiviral drugs, core targets and novel Coronavirus(SARS-COV-2) hydrolase 3 CLpro(Mpro), omicron B.1.1.529 spike protein and angiotensin converting enzyme 2(ACE2) were tested by molecular docking. [Results] A total of 213 effective chemical components and 1 023 drug targets in Ganlu Yin were screened out, including 4 620 COVID-19 related genes and 328 intersection targets. The core components mainly included β-sitosterol, quercetin, and kaherol. The key core targets involved GAPDH, AKT1, TNF, ALB, and EGFR, etc. A total of 241 items were screened by GO functional enrichment, including inflammatory response, protein phosphorylation, positive regulation of gene expression and other biological processes. A total of 85 KEGG pathways were screened out, which were mainly enriched in influenza A, HIF-1 signaling pathway, hepatitis C and other pathways. The results of molecular docking showed that the core chemical components in Ganlu Yin had good binding ability with core targets and disease targets ACE2, 3 CLpro and spike protein, especially kahenol with ACE2, β-sitosterol with 3 CLpro, and quercetin with spike protein. [Conclusions] Prescription Ganlu Yin has the characteristics of multi-component and multi-target action, and can treat COVID-19 through multiple signaling pathways.
文摘Taking the Qi and Yin deficiency syndrome as an example,the research method of pharmacology of syndrome management system was proposed.By means of text mining,systematic pharmacology and target analysis,to attempt to reveal the essence of the corresponding syndrome by studying the drugs and targets of Qi and Yin deficiency.Fourteen Chinese herbs treating Qi and Yin deficiency were retrieved and used more than 30 times,and 9,317 related targets were predicted.The common targets of action were 85.Topological analysis was carried out by using degree centrality,closeness centrality and betweenness centrality to confirm that estrogen receptor(ESR1),tumor necrosis factor(TNF),D(2)dopamine receptor(DRD2),vitamin D3 receptor(VDR),glucocorticoid receptor(NR3C1),acetylcholinesterase(ACHE)and endothelin-1(EDN1)were highly correlated with Qi and Yin deficiency syndrome.Through the target to find Qi and Yin deficiency syndrome corresponding to 17 categories of diseases.A new idea was provided for studying the biological essence of TCM clinical syndrome differentiation.
文摘目的采用超高液相色谱-四极杆飞行时间串联质谱(UPLC-Q-TOF-MS)技术与网络药理学探讨人参黄精杏麦饮抗疲劳的药效物质及作用机制。方法通过UPLC-Q-TOF-MS技术鉴定人参黄精杏麦饮化学成分,并利用TCMSP、Swiss Target Prediction数据库预测化学成分相关靶点;利用Disgenet、Genecards数据库检索疲劳靶点,利用韦恩图绘制平台获取共有靶点,并将信息导入Cytoscope3.7.1软件和STRING在线分析平台,进行网络拓扑学分析,构建药物-活性成分-关键靶点网络。最后,通过DAVID数据库进行基因本体论(gene ontology,GO)和京都基因与基因组百科全书(Kyoto encyclopedia of genes and gnomes,KEGG)通路富集分析。结果通过UPLC-Q-TOF-MS分析鉴定出35个药物活性成分,主要为黄酮类;对药物和疾病靶标集进行拓扑分析,获得14个关键成分和39个核心靶点;通过KEGG富集到癌症、流体剪切应力与动脉粥样硬化通路、PI3K-Akt、脂质与动脉粥样硬化和糖尿病并发症中的AGE-RAGE等信号通路。结论人参黄精杏麦饮的活性成分通过作用于丝氨酸/苏氨酸蛋白激酶1、磷酸甘油醛脱氢酶、白细胞介素-6、肿瘤坏死因子等靶标改善机体氧化应激反应、减轻免疫介导的炎症和感染以及调控细胞增殖、分化、凋亡等多种细胞功能发挥抗疲劳作用,初步阐明人参黄精杏麦饮抗疲劳的作用,为后续深入研究提供参考。
