Objective:To study the molecular mechanism of Mori cortex-Lycii cortex in the treatment of pneumonia in children based on network pharmacology. Methods:TCMSP and BATMAN-TCM online prediction database were used to scre...Objective:To study the molecular mechanism of Mori cortex-Lycii cortex in the treatment of pneumonia in children based on network pharmacology. Methods:TCMSP and BATMAN-TCM online prediction database were used to screen and collect the active ingredients and targets of Mori cortex-Lycii cortex based on oral bioavailability and drug-like. Predictive analysis of disease targets was conducted through PubMed,GeneCards and DrugBank databases. The component-target regulation network was constructed by using Cytoscape 3.7.2 software,and the network topology of the core target was analyzed. Finally,the Bioconductor platform and R language were used for GO function analysis and KEGG pathway enrichment analysis,and the target-key pathway network diagram was constructed. Results:A total of 43 active components,including quercetin,kaempferol,acacetin,and beta-sitosterol,were identified with 242 potential targets. There were 3 271 pneumonia targets in children,among which the key targets were IL-6,AKT1,MAPK8,etc. There were 31 common targets of MMP9,TNF,AKT1 and so on. GO biological processes included the response to lipopolysaccharides,molecule of bacterial origin,metal ions,regulation of apoptotic signaling pathway,and T cell activation. The KEGG signaling pathways involved mainly included TNF,PI3 K/AKT and MAPK signaling pathway. Conclusion:Quercetin,kaempferol,beta-sitosterol and acacetin in Mori cortex-Lycii cortex may act on several signal transduction pathways such as TNF,PI3 K/AKT,MAPK signal pathways through AKT1,MAPK8,IL-6 and MMP9 targets,then treat children pneumonia via antiinflammation action. The results can provide references for the further study on the treatment of pneumonia in children with Mori Ccortex-Lycii cortex.展开更多
Objective:To clarify the material basis of Chinese medicine pair“Radix Paeoniae Rubra-Cortex Moutan”(Chishao-Mudanpi)and explore their mechanism in the treatment of ICH with network pharmacology.Methods:The active i...Objective:To clarify the material basis of Chinese medicine pair“Radix Paeoniae Rubra-Cortex Moutan”(Chishao-Mudanpi)and explore their mechanism in the treatment of ICH with network pharmacology.Methods:The active ingredients contained in Radix Paeoniae Rubra and Cortex Moutan were searched and selected based on the oral bioavailability prediction and drug-likeness prediction from the TCMSP database.Then the targets of cerebral hemorrhage were collected from GeneCards,OMIM,and DrugBank databases.After obtained the intersections of drugs and disease,the active component target disease interactive network diagram was drawn by Cytoscape software.The obtained key targets were uploaded to the STRING database for analysis and construct a PPI network map.GO function enrichment analysis and KEGG analysis were performed on the key target proteins.Results:Collected the active ingredients of Radix Paeoniae 119,Radix Paeoniae 55,including paeoniflorin,baicalin,β-sitosterol,etc.Related drug target protein 1190,ICH disease-related genes 823,"Radix Paeoniae-Radix Paeoniae"and 72 common targets of ICH,mainly acting on Akt1,IL6,VEGFA,CASP3,EGF,involving 133 related signaling pathways such as AGE-RAGE,TNF,IL-17,HIF1,PI3K-Akt.Conclusion:The combination of"Radix Paeoniae Rubra-Cortex Moutan"in the treatment of ICH has the characteristics of multiple pathways and multiple targets,which provides a reference and basis for further molecular biology verification in the future.展开更多
[Objectives]To explore the mechanism of Angelica sinensis-Phellodendri Chinensis Cortex in the treatment of chronic prostatitis(CP)based on the method of network pharmacology.[Methods]The active components and action ...[Objectives]To explore the mechanism of Angelica sinensis-Phellodendri Chinensis Cortex in the treatment of chronic prostatitis(CP)based on the method of network pharmacology.[Methods]The active components and action targets of Angelica sinensis-Phellodendri Chinensis Cortex were screened by(TCMSP),a systematic pharmacological analysis platform of traditional Chinese medicine,combined with literature search.The target was corrected by Uniprot database,and the disease CP target was screened by GeneCards and OMIM database.The common targets of drugs and diseases were screened by R language software,and the visual network map of drugs-active components-targets-diseases was constructed by Cytoscape 3.5.1 software.The common target protein-protein interaction(PPI)network was constructed by using STRING platform.The R language software was used to annotate and analyze the gene function and pathway of the core target through geneontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG).[Results]46 active components of Angelica sinensis-Phellodendri Chinensis Cortex were screened,and 212 related targets were predicted,of which 159 were related to disease.These targets were mainly involved in biological processes such as heterologous biological stimulation,oxidation and anti-oxidation,and were mainly concentrated in PI3K-Akt,mitogen-activated protein kinase(MAPK),hypoxia inducible factor-1(HIF-1)and other related signaling pathways.[Conclusions]The multi-component,multi-target and multi-pathway action characteristics of Angelica sinensis-Phellodendri Chinensis Cortex were confirmed by network pharmacology,and the possible mechanism of Angelica sinensis-Phellodendri Chinensis Cortex in the treatment of CP was predicted,which provided a theoretical basis for further experiments to verify its action mechanism.展开更多
Traditional Chinese medicine(TCM)Phellodendri Chinensis Cortex(PCC)has been used for the treatment of human hepatocellular carcinoma,but the underlying mechanisms are still unclear.In this study,15 active compositions...Traditional Chinese medicine(TCM)Phellodendri Chinensis Cortex(PCC)has been used for the treatment of human hepatocellular carcinoma,but the underlying mechanisms are still unclear.In this study,15 active compositions of PCC were obtained from Traditional Chinese Medicine Systems Pharmacology Database(TCMSP),and 505 putative identified targets of PCC were screened by Swiss Target Prediction server.Next,HCC data was downloaded from Drugbank and GeneCards databases.Furtherly,45 common targets were revealed.The network diagrams of the active component-target network,protein-protein interaction(PPI)network and active component-target-pathway network were constructed using Cytoscape software.The analysis of the network results showed that the active ingredients of PCC,such as berberine,obacunone,rutaecarpine,candletoxin A,palmatine,isocorypalmine,quercetin,and(S)-Canadine,had a good binding activity with more targets.Additionally,Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses revealed that common targets were significantly enriched in Ras signaling pathway,ErbB signaling pathway,and Mammalian target of rapamycin(mTOR)signaling pathway.Altogether,the multi-component,multi-target,and multi-pathway characteristics of PCC provided a reference for the in-depth study of the mechanism of PCC in the treatment of HCC.展开更多
Eucommia ulmoides Oliver is a native plant and valuable tonic Chinese medicine in China with a long history,great economic value and comprehensive development potential.Traditionally,the comprehensive utilization rate...Eucommia ulmoides Oliver is a native plant and valuable tonic Chinese medicine in China with a long history,great economic value and comprehensive development potential.Traditionally,the comprehensive utilization rate of E.ulmoides Oliv.is still very low,only bark has been used as medicine and other parts of Eucommia ulmoides Oliv.cannot be fully utilized,even the leaves have been well utilized in food products in Japan in the past decades.In order to improve the comprehensive utilization efficiency of E.ulmoides Oliv.,in this review,we summarized the varieties and contents of main active compounds,biological functions and pharmacological effects in different parts of E.ulmoides Oliv.The findings suggest that other parts of E.ulmoides Oliv.could replace the bark of E.ulmoides Oliv.to some extent besides of their respective applications.The unique and extensive physiological functions between different parts of E.ulmoides Oliv.indicate that the comprehensive utilization of E.ulmoides Oliv.has a wide space to develop,which is also an effective way to protect E.ulmoides Oliv.resources and improve its the utilization rate.展开更多
Background:Compound cortex phellodendri liquid(CPL)is a kind of classical compound preparation,which has potential curative effect in treating inflammatory diseases.Increasing evidences support that inflammation plays...Background:Compound cortex phellodendri liquid(CPL)is a kind of classical compound preparation,which has potential curative effect in treating inflammatory diseases.Increasing evidences support that inflammation plays important roles in the pathogenesis of myeloproliferative neoplasms(MPN).This study aims to preliminarily clarify the therapeutic potential and molecular mechanisms of CPL for MPN based on network pharmacology and molecular docking techniques.Methods:The active components and corresponding action targets of CPL were searched by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),while MPN-related targets were searched through GeneCards,DisGeNET,OMIM,DrugBank and TTD databases respectively.Protein-Protein Interaction(PPI)Networks of potential targets were constructed using STRING 11.5 and analyzed visually with Cytoscape 3.9.1.In addition,Metascape platform was used for GO and KEGG analysis that were subsequently visualized with Cytoscape 3.9.1 built-in plug-ins CluoGO or SangerBox platform.Finally,Autodock Vina was used for molecular docking of potential targets and main active ingredients,which were visualized with Pymol software.Experimentally,we used in vitro mouse primary cells culture system to evaluate the effect of CPL on the erythroid and megakaryocytes differentiation that are excessively driven in MPN respectively.Results:The active components of CPL in the treatment of MPN are mainly flavonoids.The core proteins of CPL for MPN intervention are correlated to TP53,AKT1,JUN,CASP3,EGFR,TNF,MYC,IL6.Multiple signaling pathways were closely related to the treatment of MPN intervened by CPL,including PI3K-Akt signaling,TNF-αsignaling,JAK-STAT signaling and NF-κB signaling pathways.These potential targets had good conformation with the core active ingredients of CPL.In line with above findings,we demonstrated that CPL significantly inhibits the proliferation of differentiation of erythrocytes and megakaryocytes in vitro,further supporting the therapeutic potential of CPL for MPN.Conclusion:This study revealed the active ingredients and potential molecular mechanism of CPL in the treatment of MPN,providing a reference for subsequent basic research.展开更多
Background:Essential hypertension affects over a billion people worldwide.Despite the absence of a definitive cure,current treatments primarily aim to manage blood pressure levels.There is a compelling need for antihy...Background:Essential hypertension affects over a billion people worldwide.Despite the absence of a definitive cure,current treatments primarily aim to manage blood pressure levels.There is a compelling need for antihypertensive medications that offer high effectiveness,low toxicity,and minimal side effects.Objective:This study seeks to investigate the antihypertensive properties of Cortex Lycii by employing network pharmacology and validating the findings through molecular docking.Methods:We utilized various platforms and databases related to traditional Chinese medicine to identify the active compounds within Cortex Lycii.Targets associated with hypertension were gathered from well-established disease-related resources.Shared targets were delineated using the EVenn.Subsequently,we conducted GO and KEGG analyses through the DAVID platform and visualized the resultant network with Cytoscape.Molecular docking was carried out using Autodock Vina and PyMOL.Results:Our investigation revealed ten active compounds in Cortex Lycii that demonstrated correlation with 82 essential hypertension-associated targets.These shared targets were categorized into four distinct clusters,each with unique functions.Fourteen hub targets were singled out based on predefined selection criteria.GO analysis unveiled the participation of shared targets in various biological processes linked to hypertension.KEGG analysis identified ten significant signaling pathways associated with hypertension development.Molecular docking analysis provided confirmation of the interaction between the selected hub targets and the active compounds.Conclusion:Cortex Lycii,a traditional Chinese herb with a long history of use,exerts its antihypertensive effects through a combination of active compounds,involvement of multiple targets,regulation of various biological processes,and modulation of key signaling pathways.展开更多
目的:基于网络药理学和分子对接方法,确定复方黄柏液治疗的Ⅲ度烧伤肉芽组织愈合的有效活性成分、关键靶点和潜在的药理学机制,并进行肉芽组织成纤维细胞的初步验证。方法:从公共数据库中药系统药理学分析平台(TCMSP)检索复方黄柏液组...目的:基于网络药理学和分子对接方法,确定复方黄柏液治疗的Ⅲ度烧伤肉芽组织愈合的有效活性成分、关键靶点和潜在的药理学机制,并进行肉芽组织成纤维细胞的初步验证。方法:从公共数据库中药系统药理学分析平台(TCMSP)检索复方黄柏液组成成分连翘、黄柏、金银花的有效成分和靶点;GeneCards、OMIM数据库检索“Ⅲ度烧伤”疾病相关靶点。通过生物信息学分析,包括蛋白质-蛋白质相互作用(Protein-proteininteraction,PPI)以及基因本体(Gene ontology,GO)和京都基因和基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)分析,获得了关键的有效成分、核心靶点和相关信号通路;DiscoveryStudio分子对接分析有效成分化合物与靶蛋白的结合。0.5%的DMSO溶液处理的成纤维细胞记为对照组;槲皮素(40μmol/ml)处理的成纤维细胞记为槲皮素组。采用CCK8法、Transwell实验检测细胞增殖、迁移侵袭;WB试验检测细胞p-PI3K、p-Akt蛋白。结果:共筛选出74个有效成分,331个作用靶点,AKT1为潜在的治疗靶点,木犀草素、山柰酚、槲皮素、汉黄芩素、丹皮酚为潜在的候选药物。PI3K-AKT信号通路可能在复方黄柏液治疗Ⅲ度烧伤中发挥关键作用;分子对接表明槲皮素与AKT1结合最好。与对照组相比,槲皮素组成纤维细胞增殖、迁移侵袭均显著降低,p-PI3K、p-Akt蛋白表达也显著降低(P<0.05)。结论:复方黄柏液促进Ⅲ度烧伤患者肉芽组织形成的生物活性成分为槲皮素,潜在通路为PI3K-AKT信号通路,为复方黄柏液治疗Ⅲ度烧伤的研究提供了思路。展开更多
基金National Key Research Development Planning Project(No.2017YFC1703202)the 3rd Inheritance Studio Construction Project of Traditional Chinese Medicine Masters by National Administration of Traditional Chinese Medicine+3 种基金Science and Technology Project of Traditional Chinese Medicine of Jilin Province(No.2019023)Technological Innovation Project of Hygiene and Health of Jilin Province(No.2018J106)Special Project for Top-snotch Innovative Personnel of Health System of Jilin Province(2011)Key Subjects Construction Project of Changchun University of TCM(No.[2019]18)。
文摘Objective:To study the molecular mechanism of Mori cortex-Lycii cortex in the treatment of pneumonia in children based on network pharmacology. Methods:TCMSP and BATMAN-TCM online prediction database were used to screen and collect the active ingredients and targets of Mori cortex-Lycii cortex based on oral bioavailability and drug-like. Predictive analysis of disease targets was conducted through PubMed,GeneCards and DrugBank databases. The component-target regulation network was constructed by using Cytoscape 3.7.2 software,and the network topology of the core target was analyzed. Finally,the Bioconductor platform and R language were used for GO function analysis and KEGG pathway enrichment analysis,and the target-key pathway network diagram was constructed. Results:A total of 43 active components,including quercetin,kaempferol,acacetin,and beta-sitosterol,were identified with 242 potential targets. There were 3 271 pneumonia targets in children,among which the key targets were IL-6,AKT1,MAPK8,etc. There were 31 common targets of MMP9,TNF,AKT1 and so on. GO biological processes included the response to lipopolysaccharides,molecule of bacterial origin,metal ions,regulation of apoptotic signaling pathway,and T cell activation. The KEGG signaling pathways involved mainly included TNF,PI3 K/AKT and MAPK signaling pathway. Conclusion:Quercetin,kaempferol,beta-sitosterol and acacetin in Mori cortex-Lycii cortex may act on several signal transduction pathways such as TNF,PI3 K/AKT,MAPK signal pathways through AKT1,MAPK8,IL-6 and MMP9 targets,then treat children pneumonia via antiinflammation action. The results can provide references for the further study on the treatment of pneumonia in children with Mori Ccortex-Lycii cortex.
基金Special scientific research project of the national traditional Chinese medicine clinical base business construction of state administration of traditional Chinese medicine(No.JDZX2015043)。
文摘Objective:To clarify the material basis of Chinese medicine pair“Radix Paeoniae Rubra-Cortex Moutan”(Chishao-Mudanpi)and explore their mechanism in the treatment of ICH with network pharmacology.Methods:The active ingredients contained in Radix Paeoniae Rubra and Cortex Moutan were searched and selected based on the oral bioavailability prediction and drug-likeness prediction from the TCMSP database.Then the targets of cerebral hemorrhage were collected from GeneCards,OMIM,and DrugBank databases.After obtained the intersections of drugs and disease,the active component target disease interactive network diagram was drawn by Cytoscape software.The obtained key targets were uploaded to the STRING database for analysis and construct a PPI network map.GO function enrichment analysis and KEGG analysis were performed on the key target proteins.Results:Collected the active ingredients of Radix Paeoniae 119,Radix Paeoniae 55,including paeoniflorin,baicalin,β-sitosterol,etc.Related drug target protein 1190,ICH disease-related genes 823,"Radix Paeoniae-Radix Paeoniae"and 72 common targets of ICH,mainly acting on Akt1,IL6,VEGFA,CASP3,EGF,involving 133 related signaling pathways such as AGE-RAGE,TNF,IL-17,HIF1,PI3K-Akt.Conclusion:The combination of"Radix Paeoniae Rubra-Cortex Moutan"in the treatment of ICH has the characteristics of multiple pathways and multiple targets,which provides a reference and basis for further molecular biology verification in the future.
基金Nursery Project of Xiyuan Hospital of China Academy of Chinese Medical Sciences(2019XYMP-23)Clinical Study of Guihuang Prescription in the Treatment of Chronic Prostatitis/Chronic Pelvic Pain Syndrome Based on"Internal Elimination Method for Ulcer"+1 种基金National Natural Science Foundation Cultivation Project of Xiyuan Hospital of China Academy of Chinese Medical Sciences(XY20-13)Study on the Mechanism of Guihuang Prescription in the Treatment of Prostatitis III Based on PI3K/Akt/NF-κB Signaling Pathway.
文摘[Objectives]To explore the mechanism of Angelica sinensis-Phellodendri Chinensis Cortex in the treatment of chronic prostatitis(CP)based on the method of network pharmacology.[Methods]The active components and action targets of Angelica sinensis-Phellodendri Chinensis Cortex were screened by(TCMSP),a systematic pharmacological analysis platform of traditional Chinese medicine,combined with literature search.The target was corrected by Uniprot database,and the disease CP target was screened by GeneCards and OMIM database.The common targets of drugs and diseases were screened by R language software,and the visual network map of drugs-active components-targets-diseases was constructed by Cytoscape 3.5.1 software.The common target protein-protein interaction(PPI)network was constructed by using STRING platform.The R language software was used to annotate and analyze the gene function and pathway of the core target through geneontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG).[Results]46 active components of Angelica sinensis-Phellodendri Chinensis Cortex were screened,and 212 related targets were predicted,of which 159 were related to disease.These targets were mainly involved in biological processes such as heterologous biological stimulation,oxidation and anti-oxidation,and were mainly concentrated in PI3K-Akt,mitogen-activated protein kinase(MAPK),hypoxia inducible factor-1(HIF-1)and other related signaling pathways.[Conclusions]The multi-component,multi-target and multi-pathway action characteristics of Angelica sinensis-Phellodendri Chinensis Cortex were confirmed by network pharmacology,and the possible mechanism of Angelica sinensis-Phellodendri Chinensis Cortex in the treatment of CP was predicted,which provided a theoretical basis for further experiments to verify its action mechanism.
文摘Traditional Chinese medicine(TCM)Phellodendri Chinensis Cortex(PCC)has been used for the treatment of human hepatocellular carcinoma,but the underlying mechanisms are still unclear.In this study,15 active compositions of PCC were obtained from Traditional Chinese Medicine Systems Pharmacology Database(TCMSP),and 505 putative identified targets of PCC were screened by Swiss Target Prediction server.Next,HCC data was downloaded from Drugbank and GeneCards databases.Furtherly,45 common targets were revealed.The network diagrams of the active component-target network,protein-protein interaction(PPI)network and active component-target-pathway network were constructed using Cytoscape software.The analysis of the network results showed that the active ingredients of PCC,such as berberine,obacunone,rutaecarpine,candletoxin A,palmatine,isocorypalmine,quercetin,and(S)-Canadine,had a good binding activity with more targets.Additionally,Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses revealed that common targets were significantly enriched in Ras signaling pathway,ErbB signaling pathway,and Mammalian target of rapamycin(mTOR)signaling pathway.Altogether,the multi-component,multi-target,and multi-pathway characteristics of PCC provided a reference for the in-depth study of the mechanism of PCC in the treatment of HCC.
基金the National Key Research and Development Plan,China(2016YFD0400203-4).
文摘Eucommia ulmoides Oliver is a native plant and valuable tonic Chinese medicine in China with a long history,great economic value and comprehensive development potential.Traditionally,the comprehensive utilization rate of E.ulmoides Oliv.is still very low,only bark has been used as medicine and other parts of Eucommia ulmoides Oliv.cannot be fully utilized,even the leaves have been well utilized in food products in Japan in the past decades.In order to improve the comprehensive utilization efficiency of E.ulmoides Oliv.,in this review,we summarized the varieties and contents of main active compounds,biological functions and pharmacological effects in different parts of E.ulmoides Oliv.The findings suggest that other parts of E.ulmoides Oliv.could replace the bark of E.ulmoides Oliv.to some extent besides of their respective applications.The unique and extensive physiological functions between different parts of E.ulmoides Oliv.indicate that the comprehensive utilization of E.ulmoides Oliv.has a wide space to develop,which is also an effective way to protect E.ulmoides Oliv.resources and improve its the utilization rate.
基金This work was supported by grants from the Taishan Scholars Program(TSQN201812015)Rongxiang Regenerative Medicine Foundation(2019SDRX-04)the program for Multidisciplinary Research and Innovation Team of Young Scholars of Shandong University(2020QNQT007).
文摘Background:Compound cortex phellodendri liquid(CPL)is a kind of classical compound preparation,which has potential curative effect in treating inflammatory diseases.Increasing evidences support that inflammation plays important roles in the pathogenesis of myeloproliferative neoplasms(MPN).This study aims to preliminarily clarify the therapeutic potential and molecular mechanisms of CPL for MPN based on network pharmacology and molecular docking techniques.Methods:The active components and corresponding action targets of CPL were searched by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),while MPN-related targets were searched through GeneCards,DisGeNET,OMIM,DrugBank and TTD databases respectively.Protein-Protein Interaction(PPI)Networks of potential targets were constructed using STRING 11.5 and analyzed visually with Cytoscape 3.9.1.In addition,Metascape platform was used for GO and KEGG analysis that were subsequently visualized with Cytoscape 3.9.1 built-in plug-ins CluoGO or SangerBox platform.Finally,Autodock Vina was used for molecular docking of potential targets and main active ingredients,which were visualized with Pymol software.Experimentally,we used in vitro mouse primary cells culture system to evaluate the effect of CPL on the erythroid and megakaryocytes differentiation that are excessively driven in MPN respectively.Results:The active components of CPL in the treatment of MPN are mainly flavonoids.The core proteins of CPL for MPN intervention are correlated to TP53,AKT1,JUN,CASP3,EGFR,TNF,MYC,IL6.Multiple signaling pathways were closely related to the treatment of MPN intervened by CPL,including PI3K-Akt signaling,TNF-αsignaling,JAK-STAT signaling and NF-κB signaling pathways.These potential targets had good conformation with the core active ingredients of CPL.In line with above findings,we demonstrated that CPL significantly inhibits the proliferation of differentiation of erythrocytes and megakaryocytes in vitro,further supporting the therapeutic potential of CPL for MPN.Conclusion:This study revealed the active ingredients and potential molecular mechanism of CPL in the treatment of MPN,providing a reference for subsequent basic research.
基金supported by Local special projects in major health of Hubei Provincial Science and Technology Department(2022BCE054)Key scientific research projects of Hubei polytechnic University(23xjz08A).
文摘Background:Essential hypertension affects over a billion people worldwide.Despite the absence of a definitive cure,current treatments primarily aim to manage blood pressure levels.There is a compelling need for antihypertensive medications that offer high effectiveness,low toxicity,and minimal side effects.Objective:This study seeks to investigate the antihypertensive properties of Cortex Lycii by employing network pharmacology and validating the findings through molecular docking.Methods:We utilized various platforms and databases related to traditional Chinese medicine to identify the active compounds within Cortex Lycii.Targets associated with hypertension were gathered from well-established disease-related resources.Shared targets were delineated using the EVenn.Subsequently,we conducted GO and KEGG analyses through the DAVID platform and visualized the resultant network with Cytoscape.Molecular docking was carried out using Autodock Vina and PyMOL.Results:Our investigation revealed ten active compounds in Cortex Lycii that demonstrated correlation with 82 essential hypertension-associated targets.These shared targets were categorized into four distinct clusters,each with unique functions.Fourteen hub targets were singled out based on predefined selection criteria.GO analysis unveiled the participation of shared targets in various biological processes linked to hypertension.KEGG analysis identified ten significant signaling pathways associated with hypertension development.Molecular docking analysis provided confirmation of the interaction between the selected hub targets and the active compounds.Conclusion:Cortex Lycii,a traditional Chinese herb with a long history of use,exerts its antihypertensive effects through a combination of active compounds,involvement of multiple targets,regulation of various biological processes,and modulation of key signaling pathways.
文摘目的:基于网络药理学和分子对接方法,确定复方黄柏液治疗的Ⅲ度烧伤肉芽组织愈合的有效活性成分、关键靶点和潜在的药理学机制,并进行肉芽组织成纤维细胞的初步验证。方法:从公共数据库中药系统药理学分析平台(TCMSP)检索复方黄柏液组成成分连翘、黄柏、金银花的有效成分和靶点;GeneCards、OMIM数据库检索“Ⅲ度烧伤”疾病相关靶点。通过生物信息学分析,包括蛋白质-蛋白质相互作用(Protein-proteininteraction,PPI)以及基因本体(Gene ontology,GO)和京都基因和基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)分析,获得了关键的有效成分、核心靶点和相关信号通路;DiscoveryStudio分子对接分析有效成分化合物与靶蛋白的结合。0.5%的DMSO溶液处理的成纤维细胞记为对照组;槲皮素(40μmol/ml)处理的成纤维细胞记为槲皮素组。采用CCK8法、Transwell实验检测细胞增殖、迁移侵袭;WB试验检测细胞p-PI3K、p-Akt蛋白。结果:共筛选出74个有效成分,331个作用靶点,AKT1为潜在的治疗靶点,木犀草素、山柰酚、槲皮素、汉黄芩素、丹皮酚为潜在的候选药物。PI3K-AKT信号通路可能在复方黄柏液治疗Ⅲ度烧伤中发挥关键作用;分子对接表明槲皮素与AKT1结合最好。与对照组相比,槲皮素组成纤维细胞增殖、迁移侵袭均显著降低,p-PI3K、p-Akt蛋白表达也显著降低(P<0.05)。结论:复方黄柏液促进Ⅲ度烧伤患者肉芽组织形成的生物活性成分为槲皮素,潜在通路为PI3K-AKT信号通路,为复方黄柏液治疗Ⅲ度烧伤的研究提供了思路。