Objective:To study the mechanism of action of Xiayuxue Tang in treating hepatic fibrosis by combining GEO data mining,network pharmacology,and molecular docking technology,and provide new research directions for the t...Objective:To study the mechanism of action of Xiayuxue Tang in treating hepatic fibrosis by combining GEO data mining,network pharmacology,and molecular docking technology,and provide new research directions for the treatment of hepatic fibrosis.Method:Utilizing multiple databases,we aim to identify the relevant targets of various components in Xiayuxue Tang and their associations with hepatic fibrosis.After pinpointing the key targets through interaction analysis,we will construct both the compound-target network and the protein interaction network for Xiayuxue Tang.Conclusively,we will conduct GO and KEGG enrichment analyses on these key targets,followed by molecular docking verification.Result:Through mining the GEO database,171 related targets were identified.When combined with other databases,a total of 2,343 hepatic fibrosis-related targets were obtained.Xiayuxue Tang comprises 82 related components,which include 26 active components from rhubarb,1 from ground beetle worm,46 from peach kernels,with a total of 314 predicted targets.The GO enrichment analysis revealed 748 biological processes,32 cellular components,and 73 molecular functions,while the KEGG enrichment analysis identified 222 pathways.Molecular docking verification confirmed that effective compounds can bind stably to key proteins,exhibiting strong binding activity.This underscores the potential efficacy of Xiayuxue Tang in addressing hepatic fibrosis.Conclusion:Xiayuxue Tang exerts regulatory effects on hepatic fibrosis through different targets and pathways,suggesting that the herbal compound has the characteristics of multiple pathways and targets.展开更多
[Objectives]The action mechanism of Tingli Dazao Xiefei Decoction in the treatment of COPD was explored by the network pharmacology and molecular docking technology.[Methods]The TCMSP database was used to perform acti...[Objectives]The action mechanism of Tingli Dazao Xiefei Decoction in the treatment of COPD was explored by the network pharmacology and molecular docking technology.[Methods]The TCMSP database was used to perform active ingredient screening and target prediction on Chinese medicines contained in Tingli Dazao Xiefei Decoction,and COPD-related targets were searched through disease databases.Common targets of Tingli Dazao Xiefei Decoction and COPD were imported into Metascape database for GO analysis and KEGG pathway enrichment analysis.The STRING database was used to perform PPI analysis on common targets,and core targets were screened through the Cytoscape software.The Pymol,AutoDockTools,Vina and other software were used for molecular docking of some core targets and ingredients.[Results]From Tingli Dazao Xiefei Decoction,26 active ingredients which shared 211 common targets and 22 core targets with COPD,were screened out.Enrichment analysis revealed a total of 1892 biological processes,78 cell components,152 molecular functions,and 164 signal paths.The molecular docking of part of the core targets and corresponding ingredients obtained better results.[Conclusions]Tingli Dazao Xiefei Decoction treats COPD through multiple targets and multiple pathways,revealing its mechanism for treating COPD.展开更多
[Objectives]To explore the potential mechanism of Danggui Buxue Decoction in treating the iron deficiency anemia(IDA)based on network pharmacology and molecular docking technology.[Methods]The active components and ta...[Objectives]To explore the potential mechanism of Danggui Buxue Decoction in treating the iron deficiency anemia(IDA)based on network pharmacology and molecular docking technology.[Methods]The active components and target proteins of Danggui Buxue Decoction were searched in databases such as TCMSP,OMIM,GeneCards,Drugbank,String,Metascape,etc.,and the target proteins shared with IDA were screened out,and the information about the signal pathways and biological functions of these target proteins was obtained.[Results]17 active components of Danggui Buxue Decoction and 24 potential targets for the treatment of IDA were obtained.With the aid of String database and Cytoscape software,the protein interaction network was obtained and the network topology analysis was performed.Four potential core targets with higher scores were obtained,namely F2,NOS2,NOS3,and PPARG.Using the Metascape database,GO function enrichment analysis and KEGG pathway enrichment analysis were performed on the potential targets of Danggui Buxue Decoction in the treatment of IDA,and the important biological processes,cell composition,molecular functions and signal pathways related to the target were screened through the R language.The results show that biological processes are related to positive regulation of growth,cell composition is related to membrane microdomain,and molecular functions are related to oxidoreductase activity.The signal pathways involved are mainly AGE-RAGE signal pathway,TNF signal pathway and IL-17 signal pathway.Finally,the molecular docking results confirmed that the active components of Danggui Buxue Decoction have a good binding ability with the target.[Conclusions]Danggui Buxue Decoction treats the IDA through multiple components,multiple targets,multiple signal pathways,and multiple biological functions.展开更多
Background:Shengxuebao mixture(SXBM)is a novel herbal drug approved by China State Food and Drug Administration for the treatment of Leukopenia and iron deficiency anemia caused by radiotherapy and chemotherapy.Method...Background:Shengxuebao mixture(SXBM)is a novel herbal drug approved by China State Food and Drug Administration for the treatment of Leukopenia and iron deficiency anemia caused by radiotherapy and chemotherapy.Methods:To explore the mechanism of SXBM in treating blood deficiency syndrome(BDS).Firstly,network pharmacology and in vivo experiments were used to screen candidate targets and important signaling pathways of SXBM,GO functional enrichment and KEGG pathway analysis were performed.Secondly,a BDS rat model was established to verify the results of the analysis of network pharmacological enrichment.Histopathology and routine peripheral blood examination were observed.The expressions of tumor necrosis factor-α,interleukin(IL)-6,HIF-1αand NF-κB were detected by Western blot,and the expressions of IL-6,IL-1βwere detected by ELISA.Results:62 bioactive components,66 potential targets and 131 signaling pathways of BDS were successfully identified by network pharmacology.Molecular docking simulation techniques showed that key targets tumor necrosis factor-α,IL-6,IL-1βcan dock well with crucial components,and the BDS-related signaling pathways HIF-1 and JAK-STAT play a vital role.The combined model experiment of acetylphenylhydrazine and cyclophosphamide showed that the model group had obvious blood deficiency,and the histopathology and blood routine were effectively restored after administration.Our findings indicate that SXBM’s therapeutic effect on BDS primarily involves the mediation of the HIF-1α/NF-κB signaling pathway and the regulation of hematopoietic factor expression.Conclusion:This study not only affirmed the protective properties of SXBM against BDS but also provided insights into a potential mechanism for blood replenishment in the treatment of BDS using SXBM.展开更多
目的:基于网络药理学和分子对接技术探究鸭跖草治疗高热惊厥的作用机制。方法:通过检索中药系统药理学(the Chinese Medicine System Pharmacology,TCMSP)数据库、BATMAN-TCM数据库提取鸭跖草的有效成分并提取相关作用靶点,通过GeneCard...目的:基于网络药理学和分子对接技术探究鸭跖草治疗高热惊厥的作用机制。方法:通过检索中药系统药理学(the Chinese Medicine System Pharmacology,TCMSP)数据库、BATMAN-TCM数据库提取鸭跖草的有效成分并提取相关作用靶点,通过GeneCards和OMIM数据库检索高热惊厥疾病靶点。运用Uniport将蛋白与基因symbol转换,通过Darw venn diagram平台得出venn图及药物成分与疾病的交集基因。通过STRING数据库构建PPI网络。利用Cytoscape3.9.1软件构建“中药-有效成分-靶点”网络及“关键靶点-信号通路”网络,采用在线分析平台DAVID v6.8对关键靶点进行京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)信号通路富集分析和基因本体(gene ontology,GO)富集分析。利用软件R x644.0.2及绘图包ggplot2绘制KEGG信号通路和GO富集分析图。利用AutoDockTools 1.5.7,Pymol 2.0.1和Openbable3.1.1软件完成分子对接。结果:鸭跖草主要有效成分8种,对应靶点140个,疾病靶点2210个,药物疾病共同靶点64个,GO富集分析得到262条目(P<0.05)、KEGG通路富集分析筛选出67条信号通路(P<0.05),分子对接的结果显示,鸭跖草的活性成分黄酮类化合物主要通过3QXY,1GFW和2K7W等靶点调节多条信号通路发挥抗高热惊厥作用。结论:鸭跖草中的黄酮、β-谷甾醇和丙二酸单酰基人参皂苷Rb2等成分可与高热惊厥疾病靶点稳定结合并且结合能力强于临床上用于治疗高热惊厥的苯巴比妥,鸭跖草可通过多成分、多靶点、多通路治疗高热惊厥,本研究为鸭跖草用于高热惊厥治疗的研究与开发提供了新的思路。展开更多
基金funded by the National Natural Science Foundation of China(Grant Nos.82204755,81960751,and 81660705)the Guangxi Young and Middle-aged Teachers’Research Ability Improvement Project(Grant No.2022KY1667)+4 种基金the Guangxi Zhuangyao Pharmaceutical Key Laboratory(Grant Nos.GXZYZZ2019-1,GXZYZZ2020-07)the Guangxi Natural Science Foundation Youth Project(Grant No.2020GXNSFBA297094)the Guangxi University of Traditional Chinese Medicine School-level Project Youth Fund(Grant No.2022QN008)Faculty of Chinese Medicine Science Guangxi University of Chinese Medicine Research Project(2022MS008,2022QJ001)Faculty of Chinese Medicine Science Guangxi University of Chinese Medicine,Autonomous Region-level Innovation and Entrepreneurship Training Program for College Students(S202213643016).
文摘Objective:To study the mechanism of action of Xiayuxue Tang in treating hepatic fibrosis by combining GEO data mining,network pharmacology,and molecular docking technology,and provide new research directions for the treatment of hepatic fibrosis.Method:Utilizing multiple databases,we aim to identify the relevant targets of various components in Xiayuxue Tang and their associations with hepatic fibrosis.After pinpointing the key targets through interaction analysis,we will construct both the compound-target network and the protein interaction network for Xiayuxue Tang.Conclusively,we will conduct GO and KEGG enrichment analyses on these key targets,followed by molecular docking verification.Result:Through mining the GEO database,171 related targets were identified.When combined with other databases,a total of 2,343 hepatic fibrosis-related targets were obtained.Xiayuxue Tang comprises 82 related components,which include 26 active components from rhubarb,1 from ground beetle worm,46 from peach kernels,with a total of 314 predicted targets.The GO enrichment analysis revealed 748 biological processes,32 cellular components,and 73 molecular functions,while the KEGG enrichment analysis identified 222 pathways.Molecular docking verification confirmed that effective compounds can bind stably to key proteins,exhibiting strong binding activity.This underscores the potential efficacy of Xiayuxue Tang in addressing hepatic fibrosis.Conclusion:Xiayuxue Tang exerts regulatory effects on hepatic fibrosis through different targets and pathways,suggesting that the herbal compound has the characteristics of multiple pathways and targets.
文摘[Objectives]The action mechanism of Tingli Dazao Xiefei Decoction in the treatment of COPD was explored by the network pharmacology and molecular docking technology.[Methods]The TCMSP database was used to perform active ingredient screening and target prediction on Chinese medicines contained in Tingli Dazao Xiefei Decoction,and COPD-related targets were searched through disease databases.Common targets of Tingli Dazao Xiefei Decoction and COPD were imported into Metascape database for GO analysis and KEGG pathway enrichment analysis.The STRING database was used to perform PPI analysis on common targets,and core targets were screened through the Cytoscape software.The Pymol,AutoDockTools,Vina and other software were used for molecular docking of some core targets and ingredients.[Results]From Tingli Dazao Xiefei Decoction,26 active ingredients which shared 211 common targets and 22 core targets with COPD,were screened out.Enrichment analysis revealed a total of 1892 biological processes,78 cell components,152 molecular functions,and 164 signal paths.The molecular docking of part of the core targets and corresponding ingredients obtained better results.[Conclusions]Tingli Dazao Xiefei Decoction treats COPD through multiple targets and multiple pathways,revealing its mechanism for treating COPD.
文摘[Objectives]To explore the potential mechanism of Danggui Buxue Decoction in treating the iron deficiency anemia(IDA)based on network pharmacology and molecular docking technology.[Methods]The active components and target proteins of Danggui Buxue Decoction were searched in databases such as TCMSP,OMIM,GeneCards,Drugbank,String,Metascape,etc.,and the target proteins shared with IDA were screened out,and the information about the signal pathways and biological functions of these target proteins was obtained.[Results]17 active components of Danggui Buxue Decoction and 24 potential targets for the treatment of IDA were obtained.With the aid of String database and Cytoscape software,the protein interaction network was obtained and the network topology analysis was performed.Four potential core targets with higher scores were obtained,namely F2,NOS2,NOS3,and PPARG.Using the Metascape database,GO function enrichment analysis and KEGG pathway enrichment analysis were performed on the potential targets of Danggui Buxue Decoction in the treatment of IDA,and the important biological processes,cell composition,molecular functions and signal pathways related to the target were screened through the R language.The results show that biological processes are related to positive regulation of growth,cell composition is related to membrane microdomain,and molecular functions are related to oxidoreductase activity.The signal pathways involved are mainly AGE-RAGE signal pathway,TNF signal pathway and IL-17 signal pathway.Finally,the molecular docking results confirmed that the active components of Danggui Buxue Decoction have a good binding ability with the target.[Conclusions]Danggui Buxue Decoction treats the IDA through multiple components,multiple targets,multiple signal pathways,and multiple biological functions.
基金National Natural Science Foundation of China(81503280,81573549)Key Industry Innovation Chain(Cluster)Foundation of Shaanxi Province(2022ZDLSF05-04).
文摘Background:Shengxuebao mixture(SXBM)is a novel herbal drug approved by China State Food and Drug Administration for the treatment of Leukopenia and iron deficiency anemia caused by radiotherapy and chemotherapy.Methods:To explore the mechanism of SXBM in treating blood deficiency syndrome(BDS).Firstly,network pharmacology and in vivo experiments were used to screen candidate targets and important signaling pathways of SXBM,GO functional enrichment and KEGG pathway analysis were performed.Secondly,a BDS rat model was established to verify the results of the analysis of network pharmacological enrichment.Histopathology and routine peripheral blood examination were observed.The expressions of tumor necrosis factor-α,interleukin(IL)-6,HIF-1αand NF-κB were detected by Western blot,and the expressions of IL-6,IL-1βwere detected by ELISA.Results:62 bioactive components,66 potential targets and 131 signaling pathways of BDS were successfully identified by network pharmacology.Molecular docking simulation techniques showed that key targets tumor necrosis factor-α,IL-6,IL-1βcan dock well with crucial components,and the BDS-related signaling pathways HIF-1 and JAK-STAT play a vital role.The combined model experiment of acetylphenylhydrazine and cyclophosphamide showed that the model group had obvious blood deficiency,and the histopathology and blood routine were effectively restored after administration.Our findings indicate that SXBM’s therapeutic effect on BDS primarily involves the mediation of the HIF-1α/NF-κB signaling pathway and the regulation of hematopoietic factor expression.Conclusion:This study not only affirmed the protective properties of SXBM against BDS but also provided insights into a potential mechanism for blood replenishment in the treatment of BDS using SXBM.
文摘目的:基于网络药理学和分子对接技术探究鸭跖草治疗高热惊厥的作用机制。方法:通过检索中药系统药理学(the Chinese Medicine System Pharmacology,TCMSP)数据库、BATMAN-TCM数据库提取鸭跖草的有效成分并提取相关作用靶点,通过GeneCards和OMIM数据库检索高热惊厥疾病靶点。运用Uniport将蛋白与基因symbol转换,通过Darw venn diagram平台得出venn图及药物成分与疾病的交集基因。通过STRING数据库构建PPI网络。利用Cytoscape3.9.1软件构建“中药-有效成分-靶点”网络及“关键靶点-信号通路”网络,采用在线分析平台DAVID v6.8对关键靶点进行京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)信号通路富集分析和基因本体(gene ontology,GO)富集分析。利用软件R x644.0.2及绘图包ggplot2绘制KEGG信号通路和GO富集分析图。利用AutoDockTools 1.5.7,Pymol 2.0.1和Openbable3.1.1软件完成分子对接。结果:鸭跖草主要有效成分8种,对应靶点140个,疾病靶点2210个,药物疾病共同靶点64个,GO富集分析得到262条目(P<0.05)、KEGG通路富集分析筛选出67条信号通路(P<0.05),分子对接的结果显示,鸭跖草的活性成分黄酮类化合物主要通过3QXY,1GFW和2K7W等靶点调节多条信号通路发挥抗高热惊厥作用。结论:鸭跖草中的黄酮、β-谷甾醇和丙二酸单酰基人参皂苷Rb2等成分可与高热惊厥疾病靶点稳定结合并且结合能力强于临床上用于治疗高热惊厥的苯巴比妥,鸭跖草可通过多成分、多靶点、多通路治疗高热惊厥,本研究为鸭跖草用于高热惊厥治疗的研究与开发提供了新的思路。
