Loading…
Integrated bioinformatics and network pharmacology to identify the therapeutic target and molecular mechanisms of Huangqin decoction on ulcerative Colitis
Huangqin decoction (HQD) is a Traditional Chinese Medicine formula for ulcerative colitis. However, the pharmacology and molecular mechanism of HQD on ulcerative colitis is still unclear. Combined microarray analysis, network pharmacology, and molecular docking for revealing the therapeutic targets...
Saved in:
| Published in: | Scientific reports 2022-01, Vol.12 (1), p.159-159, Article 159 |
|---|---|
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Citations: | Items that this one cites Items that cite this one |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| cited_by | cdi_FETCH-LOGICAL-c540t-f05bb5928887851c5bc7e97f044e74083b87e2b4473caca80558c2c600ca3c5c3 |
|---|---|
| cites | cdi_FETCH-LOGICAL-c540t-f05bb5928887851c5bc7e97f044e74083b87e2b4473caca80558c2c600ca3c5c3 |
| container_end_page | 159 |
| container_issue | 1 |
| container_start_page | 159 |
| container_title | Scientific reports |
| container_volume | 12 |
| creator | Wu, Yi Liu, Xinqiao Li, Guiwei |
| description | Huangqin decoction (HQD) is a Traditional Chinese Medicine formula for ulcerative colitis. However, the pharmacology and molecular mechanism of HQD on ulcerative colitis is still unclear. Combined microarray analysis, network pharmacology, and molecular docking for revealing the therapeutic targets and molecular mechanism of HQD against ulcerative colitis. TCMSP, DrugBank, Swiss Target Prediction were utilized to search the active components and effective targets of HQD. Ulcerative colitis effective targets were obtained by microarray data from the GEO database (GSE107499). Co-targets between HQD and ulcerative colitis are obtained by Draw Venn Diagram. PPI (Protein–protein interaction) network was constructed by the STRING database. To obtain the core target, topological analysis is exploited by Cytoscape 3.7.2. GO and KEGG enrichment pathway analysis was performed to Metascape platform, and molecular docking through Autodock Vina 1.1.2 finished. 161 active components with 486 effective targets of HQD were screened. 1542 ulcerative colitis effective targets were obtained with |Log
2
FC|> 1 and adjusted
P
-value |
| doi_str_mv | 10.1038/s41598-021-03980-8 |
| format | article |
| fullrecord | <record><control><sourceid>proquest_doaj_</sourceid><recordid>TN_cdi_doaj_primary_oai_doaj_org_article_c299abca7aa646168a4bc0b483e6bbd5</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><doaj_id>oai_doaj_org_article_c299abca7aa646168a4bc0b483e6bbd5</doaj_id><sourcerecordid>2618226362</sourcerecordid><originalsourceid>FETCH-LOGICAL-c540t-f05bb5928887851c5bc7e97f044e74083b87e2b4473caca80558c2c600ca3c5c3</originalsourceid><addsrcrecordid>eNp9kkFvFCEUxydGY5vaL-DBkHjxMhUYGJiLidlou0kTL3omD4aZZZ2BLTBt-lX8tLK7tbYeJBBe4P9-8F7-VfWW4AuCG_kxMcI7WWNKatx0EtfyRXVKMeM1bSh9-SQ-qc5T2uIyOO0Y6V5XJw3rOoEJPq1-rX22Y4Rse6RdcH4IcYbsTELge-RtvgvxJ9ptoBybMIXxHuWAXG99dkOJN3a_IuzsUrJQhjjafMidw2TNMkFEszUb8C7NCYUBXS3gxxvnUW9NMNkFj8pcJlMo2d1atAqTyy69qV4NMCV7_rCfVT--fvm-uqqvv12uV5-va8MZzvWAuda8o1JKITkxXBthOzFgxqxgWDZaCks1Y6IxYEBizqWhpsXYQGO4ac6q9ZHbB9iqXXQzxHsVwKnDQYijglhqm6wytOtAGxAALWtJK4FpgzWTjW217nlhfTqydouebW9KlyJMz6DPb7zbqDHcKikYEUIUwIcHQAw3i01ZzS4ZO03gbViSoi2RlLZNS4v0_T_SbViiL63aqzouSYv3QHpUmRhSinZ4_AzBau8kdXSSKk5SBycpWZLePS3jMeWPb4qgOQpSufKjjX_f_g_2NzW_2Es</addsrcrecordid><sourcetype>Open Website</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2619581607</pqid></control><display><type>article</type><title>Integrated bioinformatics and network pharmacology to identify the therapeutic target and molecular mechanisms of Huangqin decoction on ulcerative Colitis</title><source>PubMed (Medline)</source><source>Publicly Available Content (ProQuest)</source><source>Free Full-Text Journals in Chemistry</source><source>Springer Nature - nature.com Journals - Fully Open Access</source><creator>Wu, Yi ; Liu, Xinqiao ; Li, Guiwei</creator><creatorcontrib>Wu, Yi ; Liu, Xinqiao ; Li, Guiwei</creatorcontrib><description>Huangqin decoction (HQD) is a Traditional Chinese Medicine formula for ulcerative colitis. However, the pharmacology and molecular mechanism of HQD on ulcerative colitis is still unclear. Combined microarray analysis, network pharmacology, and molecular docking for revealing the therapeutic targets and molecular mechanism of HQD against ulcerative colitis. TCMSP, DrugBank, Swiss Target Prediction were utilized to search the active components and effective targets of HQD. Ulcerative colitis effective targets were obtained by microarray data from the GEO database (GSE107499). Co-targets between HQD and ulcerative colitis are obtained by Draw Venn Diagram. PPI (Protein–protein interaction) network was constructed by the STRING database. To obtain the core target, topological analysis is exploited by Cytoscape 3.7.2. GO and KEGG enrichment pathway analysis was performed to Metascape platform, and molecular docking through Autodock Vina 1.1.2 finished. 161 active components with 486 effective targets of HQD were screened. 1542 ulcerative colitis effective targets were obtained with |Log
2
FC|> 1 and adjusted
P
-value < 0.05. The Venn analysis was contained 79 co-targets. Enrichment analysis showed that HQD played a role in TNF signaling pathway, IL-17 signaling pathway, Th17 cell differentiation, etc. IL6, TNF, IL1B, PTGS2, ESR1, and PPARG with the highest degree from PPI network were successfully docked with 19 core components of HQD, respectively. According to ZINC15 database, quercetin (ZINC4175638), baicalein (ZINC3871633), and wogonin (ZINC899093) recognized as key compounds of HQD on ulcerative colitis. PTGS2, ESR1, and PPARG are potential therapeutic targets of HQD. HQD can act on multiple targets through multi-pathway, to carry out its therapeutic role in ulcerative colitis.</description><identifier>ISSN: 2045-2322</identifier><identifier>EISSN: 2045-2322</identifier><identifier>DOI: 10.1038/s41598-021-03980-8</identifier><identifier>PMID: 34997010</identifier><language>eng</language><publisher>London: Nature Publishing Group UK</publisher><subject>631/114 ; 631/337 ; 692/4020 ; Anti-Inflammatory Agents - isolation & purification ; Anti-Inflammatory Agents - pharmacology ; Bioinformatics ; Cell differentiation ; Colitis, Ulcerative - drug therapy ; Colitis, Ulcerative - immunology ; Colitis, Ulcerative - metabolism ; Colitis, Ulcerative - pathology ; Colon - drug effects ; Colon - immunology ; Colon - metabolism ; Colon - pathology ; Computational Biology ; Cyclooxygenase 2 - genetics ; Cyclooxygenase 2 - metabolism ; Cytokines - metabolism ; Databases, Genetic ; Drugs, Chinese Herbal - isolation & purification ; Drugs, Chinese Herbal - pharmacology ; ESR1 protein ; Estrogen Receptor alpha - genetics ; Estrogen Receptor alpha - metabolism ; Flavanones - isolation & purification ; Flavanones - pharmacology ; Gastrointestinal Agents - isolation & purification ; Gastrointestinal Agents - pharmacology ; Gene Regulatory Networks ; Helper cells ; Herbal medicine ; Humanities and Social Sciences ; Humans ; IL-1β ; Inflammatory bowel disease ; Interleukin 1 ; Interleukin 17 ; Interleukin 6 ; Lymphocytes T ; Molecular Docking Simulation ; Molecular modelling ; multidisciplinary ; Network Pharmacology ; Oligonucleotide Array Sequence Analysis ; Peroxisome proliferator-activated receptors ; Pharmacology ; PPAR gamma - genetics ; PPAR gamma - metabolism ; Protein Interaction Maps ; Quercetin ; Quercetin - isolation & purification ; Quercetin - pharmacology ; Science ; Science (multidisciplinary) ; Scutellaria baicalensis - chemistry ; Signal transduction ; Systems Integration ; Th17 Cells - drug effects ; Th17 Cells - immunology ; Th17 Cells - metabolism ; Therapeutic applications ; Therapeutic targets ; Traditional Chinese medicine ; Ulcerative colitis</subject><ispartof>Scientific reports, 2022-01, Vol.12 (1), p.159-159, Article 159</ispartof><rights>The Author(s) 2022</rights><rights>2022. The Author(s).</rights><rights>The Author(s) 2022. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c540t-f05bb5928887851c5bc7e97f044e74083b87e2b4473caca80558c2c600ca3c5c3</citedby><cites>FETCH-LOGICAL-c540t-f05bb5928887851c5bc7e97f044e74083b87e2b4473caca80558c2c600ca3c5c3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.proquest.com/docview/2619581607/fulltextPDF?pq-origsite=primo$$EPDF$$P50$$Gproquest$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.proquest.com/docview/2619581607?pq-origsite=primo$$EHTML$$P50$$Gproquest$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,881,25731,27901,27902,36989,36990,44566,53766,53768,74869</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/34997010$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Wu, Yi</creatorcontrib><creatorcontrib>Liu, Xinqiao</creatorcontrib><creatorcontrib>Li, Guiwei</creatorcontrib><title>Integrated bioinformatics and network pharmacology to identify the therapeutic target and molecular mechanisms of Huangqin decoction on ulcerative Colitis</title><title>Scientific reports</title><addtitle>Sci Rep</addtitle><addtitle>Sci Rep</addtitle><description>Huangqin decoction (HQD) is a Traditional Chinese Medicine formula for ulcerative colitis. However, the pharmacology and molecular mechanism of HQD on ulcerative colitis is still unclear. Combined microarray analysis, network pharmacology, and molecular docking for revealing the therapeutic targets and molecular mechanism of HQD against ulcerative colitis. TCMSP, DrugBank, Swiss Target Prediction were utilized to search the active components and effective targets of HQD. Ulcerative colitis effective targets were obtained by microarray data from the GEO database (GSE107499). Co-targets between HQD and ulcerative colitis are obtained by Draw Venn Diagram. PPI (Protein–protein interaction) network was constructed by the STRING database. To obtain the core target, topological analysis is exploited by Cytoscape 3.7.2. GO and KEGG enrichment pathway analysis was performed to Metascape platform, and molecular docking through Autodock Vina 1.1.2 finished. 161 active components with 486 effective targets of HQD were screened. 1542 ulcerative colitis effective targets were obtained with |Log
2
FC|> 1 and adjusted
P
-value < 0.05. The Venn analysis was contained 79 co-targets. Enrichment analysis showed that HQD played a role in TNF signaling pathway, IL-17 signaling pathway, Th17 cell differentiation, etc. IL6, TNF, IL1B, PTGS2, ESR1, and PPARG with the highest degree from PPI network were successfully docked with 19 core components of HQD, respectively. According to ZINC15 database, quercetin (ZINC4175638), baicalein (ZINC3871633), and wogonin (ZINC899093) recognized as key compounds of HQD on ulcerative colitis. PTGS2, ESR1, and PPARG are potential therapeutic targets of HQD. HQD can act on multiple targets through multi-pathway, to carry out its therapeutic role in ulcerative colitis.</description><subject>631/114</subject><subject>631/337</subject><subject>692/4020</subject><subject>Anti-Inflammatory Agents - isolation & purification</subject><subject>Anti-Inflammatory Agents - pharmacology</subject><subject>Bioinformatics</subject><subject>Cell differentiation</subject><subject>Colitis, Ulcerative - drug therapy</subject><subject>Colitis, Ulcerative - immunology</subject><subject>Colitis, Ulcerative - metabolism</subject><subject>Colitis, Ulcerative - pathology</subject><subject>Colon - drug effects</subject><subject>Colon - immunology</subject><subject>Colon - metabolism</subject><subject>Colon - pathology</subject><subject>Computational Biology</subject><subject>Cyclooxygenase 2 - genetics</subject><subject>Cyclooxygenase 2 - metabolism</subject><subject>Cytokines - metabolism</subject><subject>Databases, Genetic</subject><subject>Drugs, Chinese Herbal - isolation & purification</subject><subject>Drugs, Chinese Herbal - pharmacology</subject><subject>ESR1 protein</subject><subject>Estrogen Receptor alpha - genetics</subject><subject>Estrogen Receptor alpha - metabolism</subject><subject>Flavanones - isolation & purification</subject><subject>Flavanones - pharmacology</subject><subject>Gastrointestinal Agents - isolation & purification</subject><subject>Gastrointestinal Agents - pharmacology</subject><subject>Gene Regulatory Networks</subject><subject>Helper cells</subject><subject>Herbal medicine</subject><subject>Humanities and Social Sciences</subject><subject>Humans</subject><subject>IL-1β</subject><subject>Inflammatory bowel disease</subject><subject>Interleukin 1</subject><subject>Interleukin 17</subject><subject>Interleukin 6</subject><subject>Lymphocytes T</subject><subject>Molecular Docking Simulation</subject><subject>Molecular modelling</subject><subject>multidisciplinary</subject><subject>Network Pharmacology</subject><subject>Oligonucleotide Array Sequence Analysis</subject><subject>Peroxisome proliferator-activated receptors</subject><subject>Pharmacology</subject><subject>PPAR gamma - genetics</subject><subject>PPAR gamma - metabolism</subject><subject>Protein Interaction Maps</subject><subject>Quercetin</subject><subject>Quercetin - isolation & purification</subject><subject>Quercetin - pharmacology</subject><subject>Science</subject><subject>Science (multidisciplinary)</subject><subject>Scutellaria baicalensis - chemistry</subject><subject>Signal transduction</subject><subject>Systems Integration</subject><subject>Th17 Cells - drug effects</subject><subject>Th17 Cells - immunology</subject><subject>Th17 Cells - metabolism</subject><subject>Therapeutic applications</subject><subject>Therapeutic targets</subject><subject>Traditional Chinese medicine</subject><subject>Ulcerative colitis</subject><issn>2045-2322</issn><issn>2045-2322</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>PIMPY</sourceid><sourceid>DOA</sourceid><recordid>eNp9kkFvFCEUxydGY5vaL-DBkHjxMhUYGJiLidlou0kTL3omD4aZZZ2BLTBt-lX8tLK7tbYeJBBe4P9-8F7-VfWW4AuCG_kxMcI7WWNKatx0EtfyRXVKMeM1bSh9-SQ-qc5T2uIyOO0Y6V5XJw3rOoEJPq1-rX22Y4Rse6RdcH4IcYbsTELge-RtvgvxJ9ptoBybMIXxHuWAXG99dkOJN3a_IuzsUrJQhjjafMidw2TNMkFEszUb8C7NCYUBXS3gxxvnUW9NMNkFj8pcJlMo2d1atAqTyy69qV4NMCV7_rCfVT--fvm-uqqvv12uV5-va8MZzvWAuda8o1JKITkxXBthOzFgxqxgWDZaCks1Y6IxYEBizqWhpsXYQGO4ac6q9ZHbB9iqXXQzxHsVwKnDQYijglhqm6wytOtAGxAALWtJK4FpgzWTjW217nlhfTqydouebW9KlyJMz6DPb7zbqDHcKikYEUIUwIcHQAw3i01ZzS4ZO03gbViSoi2RlLZNS4v0_T_SbViiL63aqzouSYv3QHpUmRhSinZ4_AzBau8kdXSSKk5SBycpWZLePS3jMeWPb4qgOQpSufKjjX_f_g_2NzW_2Es</recordid><startdate>20220107</startdate><enddate>20220107</enddate><creator>Wu, Yi</creator><creator>Liu, Xinqiao</creator><creator>Li, Guiwei</creator><general>Nature Publishing Group UK</general><general>Nature Publishing Group</general><general>Nature Portfolio</general><scope>C6C</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88A</scope><scope>88E</scope><scope>88I</scope><scope>8FE</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AEUYN</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BHPHI</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>LK8</scope><scope>M0S</scope><scope>M1P</scope><scope>M2P</scope><scope>M7P</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope><scope>7X8</scope><scope>5PM</scope><scope>DOA</scope></search><sort><creationdate>20220107</creationdate><title>Integrated bioinformatics and network pharmacology to identify the therapeutic target and molecular mechanisms of Huangqin decoction on ulcerative Colitis</title><author>Wu, Yi ; Liu, Xinqiao ; Li, Guiwei</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c540t-f05bb5928887851c5bc7e97f044e74083b87e2b4473caca80558c2c600ca3c5c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>631/114</topic><topic>631/337</topic><topic>692/4020</topic><topic>Anti-Inflammatory Agents - isolation & purification</topic><topic>Anti-Inflammatory Agents - pharmacology</topic><topic>Bioinformatics</topic><topic>Cell differentiation</topic><topic>Colitis, Ulcerative - drug therapy</topic><topic>Colitis, Ulcerative - immunology</topic><topic>Colitis, Ulcerative - metabolism</topic><topic>Colitis, Ulcerative - pathology</topic><topic>Colon - drug effects</topic><topic>Colon - immunology</topic><topic>Colon - metabolism</topic><topic>Colon - pathology</topic><topic>Computational Biology</topic><topic>Cyclooxygenase 2 - genetics</topic><topic>Cyclooxygenase 2 - metabolism</topic><topic>Cytokines - metabolism</topic><topic>Databases, Genetic</topic><topic>Drugs, Chinese Herbal - isolation & purification</topic><topic>Drugs, Chinese Herbal - pharmacology</topic><topic>ESR1 protein</topic><topic>Estrogen Receptor alpha - genetics</topic><topic>Estrogen Receptor alpha - metabolism</topic><topic>Flavanones - isolation & purification</topic><topic>Flavanones - pharmacology</topic><topic>Gastrointestinal Agents - isolation & purification</topic><topic>Gastrointestinal Agents - pharmacology</topic><topic>Gene Regulatory Networks</topic><topic>Helper cells</topic><topic>Herbal medicine</topic><topic>Humanities and Social Sciences</topic><topic>Humans</topic><topic>IL-1β</topic><topic>Inflammatory bowel disease</topic><topic>Interleukin 1</topic><topic>Interleukin 17</topic><topic>Interleukin 6</topic><topic>Lymphocytes T</topic><topic>Molecular Docking Simulation</topic><topic>Molecular modelling</topic><topic>multidisciplinary</topic><topic>Network Pharmacology</topic><topic>Oligonucleotide Array Sequence Analysis</topic><topic>Peroxisome proliferator-activated receptors</topic><topic>Pharmacology</topic><topic>PPAR gamma - genetics</topic><topic>PPAR gamma - metabolism</topic><topic>Protein Interaction Maps</topic><topic>Quercetin</topic><topic>Quercetin - isolation & purification</topic><topic>Quercetin - pharmacology</topic><topic>Science</topic><topic>Science (multidisciplinary)</topic><topic>Scutellaria baicalensis - chemistry</topic><topic>Signal transduction</topic><topic>Systems Integration</topic><topic>Th17 Cells - drug effects</topic><topic>Th17 Cells - immunology</topic><topic>Th17 Cells - metabolism</topic><topic>Therapeutic applications</topic><topic>Therapeutic targets</topic><topic>Traditional Chinese medicine</topic><topic>Ulcerative colitis</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wu, Yi</creatorcontrib><creatorcontrib>Liu, Xinqiao</creatorcontrib><creatorcontrib>Li, Guiwei</creatorcontrib><collection>SpringerOpen</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>ProQuest Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Biology Database (Alumni Edition)</collection><collection>Medical Database (Alumni Edition)</collection><collection>Science Database (Alumni Edition)</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Natural Science Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni)</collection><collection>ProQuest One Sustainability</collection><collection>ProQuest Central</collection><collection>ProQuest Central Essentials</collection><collection>Biological Science Collection</collection><collection>ProQuest Central</collection><collection>ProQuest Natural Science Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Biological Sciences</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>PML(ProQuest Medical Library)</collection><collection>ProQuest Science Journals</collection><collection>Biological Science Database</collection><collection>Publicly Available Content (ProQuest)</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>ProQuest Central Basic</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>Scientific reports</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wu, Yi</au><au>Liu, Xinqiao</au><au>Li, Guiwei</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Integrated bioinformatics and network pharmacology to identify the therapeutic target and molecular mechanisms of Huangqin decoction on ulcerative Colitis</atitle><jtitle>Scientific reports</jtitle><stitle>Sci Rep</stitle><addtitle>Sci Rep</addtitle><date>2022-01-07</date><risdate>2022</risdate><volume>12</volume><issue>1</issue><spage>159</spage><epage>159</epage><pages>159-159</pages><artnum>159</artnum><issn>2045-2322</issn><eissn>2045-2322</eissn><abstract>Huangqin decoction (HQD) is a Traditional Chinese Medicine formula for ulcerative colitis. However, the pharmacology and molecular mechanism of HQD on ulcerative colitis is still unclear. Combined microarray analysis, network pharmacology, and molecular docking for revealing the therapeutic targets and molecular mechanism of HQD against ulcerative colitis. TCMSP, DrugBank, Swiss Target Prediction were utilized to search the active components and effective targets of HQD. Ulcerative colitis effective targets were obtained by microarray data from the GEO database (GSE107499). Co-targets between HQD and ulcerative colitis are obtained by Draw Venn Diagram. PPI (Protein–protein interaction) network was constructed by the STRING database. To obtain the core target, topological analysis is exploited by Cytoscape 3.7.2. GO and KEGG enrichment pathway analysis was performed to Metascape platform, and molecular docking through Autodock Vina 1.1.2 finished. 161 active components with 486 effective targets of HQD were screened. 1542 ulcerative colitis effective targets were obtained with |Log
2
FC|> 1 and adjusted
P
-value < 0.05. The Venn analysis was contained 79 co-targets. Enrichment analysis showed that HQD played a role in TNF signaling pathway, IL-17 signaling pathway, Th17 cell differentiation, etc. IL6, TNF, IL1B, PTGS2, ESR1, and PPARG with the highest degree from PPI network were successfully docked with 19 core components of HQD, respectively. According to ZINC15 database, quercetin (ZINC4175638), baicalein (ZINC3871633), and wogonin (ZINC899093) recognized as key compounds of HQD on ulcerative colitis. PTGS2, ESR1, and PPARG are potential therapeutic targets of HQD. HQD can act on multiple targets through multi-pathway, to carry out its therapeutic role in ulcerative colitis.</abstract><cop>London</cop><pub>Nature Publishing Group UK</pub><pmid>34997010</pmid><doi>10.1038/s41598-021-03980-8</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2045-2322 |
| ispartof | Scientific reports, 2022-01, Vol.12 (1), p.159-159, Article 159 |
| issn | 2045-2322 2045-2322 |
| language | eng |
| recordid | cdi_doaj_primary_oai_doaj_org_article_c299abca7aa646168a4bc0b483e6bbd5 |
| source | PubMed (Medline); Publicly Available Content (ProQuest); Free Full-Text Journals in Chemistry; Springer Nature - nature.com Journals - Fully Open Access |
| subjects | 631/114 631/337 692/4020 Anti-Inflammatory Agents - isolation & purification Anti-Inflammatory Agents - pharmacology Bioinformatics Cell differentiation Colitis, Ulcerative - drug therapy Colitis, Ulcerative - immunology Colitis, Ulcerative - metabolism Colitis, Ulcerative - pathology Colon - drug effects Colon - immunology Colon - metabolism Colon - pathology Computational Biology Cyclooxygenase 2 - genetics Cyclooxygenase 2 - metabolism Cytokines - metabolism Databases, Genetic Drugs, Chinese Herbal - isolation & purification Drugs, Chinese Herbal - pharmacology ESR1 protein Estrogen Receptor alpha - genetics Estrogen Receptor alpha - metabolism Flavanones - isolation & purification Flavanones - pharmacology Gastrointestinal Agents - isolation & purification Gastrointestinal Agents - pharmacology Gene Regulatory Networks Helper cells Herbal medicine Humanities and Social Sciences Humans IL-1β Inflammatory bowel disease Interleukin 1 Interleukin 17 Interleukin 6 Lymphocytes T Molecular Docking Simulation Molecular modelling multidisciplinary Network Pharmacology Oligonucleotide Array Sequence Analysis Peroxisome proliferator-activated receptors Pharmacology PPAR gamma - genetics PPAR gamma - metabolism Protein Interaction Maps Quercetin Quercetin - isolation & purification Quercetin - pharmacology Science Science (multidisciplinary) Scutellaria baicalensis - chemistry Signal transduction Systems Integration Th17 Cells - drug effects Th17 Cells - immunology Th17 Cells - metabolism Therapeutic applications Therapeutic targets Traditional Chinese medicine Ulcerative colitis |
| title | Integrated bioinformatics and network pharmacology to identify the therapeutic target and molecular mechanisms of Huangqin decoction on ulcerative Colitis |
| url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-31T01%3A54%3A23IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_doaj_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Integrated%20bioinformatics%20and%20network%20pharmacology%20to%20identify%20the%20therapeutic%20target%20and%20molecular%20mechanisms%20of%20Huangqin%20decoction%20on%20ulcerative%20Colitis&rft.jtitle=Scientific%20reports&rft.au=Wu,%20Yi&rft.date=2022-01-07&rft.volume=12&rft.issue=1&rft.spage=159&rft.epage=159&rft.pages=159-159&rft.artnum=159&rft.issn=2045-2322&rft.eissn=2045-2322&rft_id=info:doi/10.1038/s41598-021-03980-8&rft_dat=%3Cproquest_doaj_%3E2618226362%3C/proquest_doaj_%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c540t-f05bb5928887851c5bc7e97f044e74083b87e2b4473caca80558c2c600ca3c5c3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2619581607&rft_id=info:pmid/34997010&rfr_iscdi=true |