Identifying Active Compounds and Targets of <i>Fritillariae thunbergii</i> against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking
Complications due to influenza are often associated with inflammation with excessive release of cytokines. The bulbs of <i>Fritillariae thunbergii</i> (FT) have been traditionally used to control airway inflammatory diseases, such as bronchitis and pneumonia. To elucidate active compound...
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| Format: | Article |
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MDPI AG
2020-08-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/25/17/3853 |
| _version_ | 1797555645066510336 |
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| author | Minjee Kim Ki Hoon Park Young Bong Kim |
| author_facet | Minjee Kim Ki Hoon Park Young Bong Kim |
| author_sort | Minjee Kim |
| collection | DOAJ |
| description | Complications due to influenza are often associated with inflammation with excessive release of cytokines. The bulbs of <i>Fritillariae thunbergii</i> (FT) have been traditionally used to control airway inflammatory diseases, such as bronchitis and pneumonia. To elucidate active compounds, the targets, and underlying mechanisms of FT for the treatment of influenza-induced inflammation, systems biology was employed. Active compounds of FT were identified through the TCMSP database according to oral bioavailability (OB) and drug-likeness (DL) criteria. Other pharmacokinetic parameters, Caco-2 permeability (Caco-2), and drug half-life (HL) were also identified. Biological targets of FT were retrieved from DrugBank and STITCH databases, and target genes associated with influenza, lung, and spleen inflammation were collected from DisGeNET and NCBI databases. Compound-disease-target (C-D-T) networks were constructed and merged using Cytoscape. Target genes retrieved from the C-D-T network were further analyzed with GO enrichment and KEGG pathway analysis. In our network, GO and KEGG results yielded two compounds (beta-sitosterol (BS) and pelargonidin (PG)), targets (PTGS1 (COX-1) and PTGS2 (COX-2)), and pathways (nitric oxide, TNF) were involved in the inhibitory effects of FT on influenza-associated inflammation. We retrieved the binding affinity of each ligand-target, and found that PG and COX-1 showed the strongest binding affinity among four binding results using a molecular docking method. We identified the potential compounds and targets of FT against influenza and suggest that FT is an immunomodulatory therapy for influenza-associated inflammation. |
| first_indexed | 2024-03-10T16:50:26Z |
| format | Article |
| id | doaj.art-168d0a60e5204a908f9979122a050847 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T16:50:26Z |
| publishDate | 2020-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-168d0a60e5204a908f9979122a0508472023-11-20T11:17:52ZengMDPI AGMolecules1420-30492020-08-012517385310.3390/molecules25173853Identifying Active Compounds and Targets of <i>Fritillariae thunbergii</i> against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular DockingMinjee Kim0Ki Hoon Park1Young Bong Kim2Department of Biomedical Science and Engineering, Konkuk University, Seoul 05029, KoreaDepartment of Biomedical Science and Engineering, Konkuk University, Seoul 05029, KoreaDepartment of Biomedical Science and Engineering, Konkuk University, Seoul 05029, KoreaComplications due to influenza are often associated with inflammation with excessive release of cytokines. The bulbs of <i>Fritillariae thunbergii</i> (FT) have been traditionally used to control airway inflammatory diseases, such as bronchitis and pneumonia. To elucidate active compounds, the targets, and underlying mechanisms of FT for the treatment of influenza-induced inflammation, systems biology was employed. Active compounds of FT were identified through the TCMSP database according to oral bioavailability (OB) and drug-likeness (DL) criteria. Other pharmacokinetic parameters, Caco-2 permeability (Caco-2), and drug half-life (HL) were also identified. Biological targets of FT were retrieved from DrugBank and STITCH databases, and target genes associated with influenza, lung, and spleen inflammation were collected from DisGeNET and NCBI databases. Compound-disease-target (C-D-T) networks were constructed and merged using Cytoscape. Target genes retrieved from the C-D-T network were further analyzed with GO enrichment and KEGG pathway analysis. In our network, GO and KEGG results yielded two compounds (beta-sitosterol (BS) and pelargonidin (PG)), targets (PTGS1 (COX-1) and PTGS2 (COX-2)), and pathways (nitric oxide, TNF) were involved in the inhibitory effects of FT on influenza-associated inflammation. We retrieved the binding affinity of each ligand-target, and found that PG and COX-1 showed the strongest binding affinity among four binding results using a molecular docking method. We identified the potential compounds and targets of FT against influenza and suggest that FT is an immunomodulatory therapy for influenza-associated inflammation.https://www.mdpi.com/1420-3049/25/17/3853<i>Fritillariae thunbergii</i>influenzainflammationnetwork pharmacologymolecular dockingsystems biology |
| spellingShingle | Minjee Kim Ki Hoon Park Young Bong Kim Identifying Active Compounds and Targets of <i>Fritillariae thunbergii</i> against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking Molecules <i>Fritillariae thunbergii</i> influenza inflammation network pharmacology molecular docking systems biology |
| title | Identifying Active Compounds and Targets of <i>Fritillariae thunbergii</i> against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking |
| title_full | Identifying Active Compounds and Targets of <i>Fritillariae thunbergii</i> against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking |
| title_fullStr | Identifying Active Compounds and Targets of <i>Fritillariae thunbergii</i> against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking |
| title_full_unstemmed | Identifying Active Compounds and Targets of <i>Fritillariae thunbergii</i> against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking |
| title_short | Identifying Active Compounds and Targets of <i>Fritillariae thunbergii</i> against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking |
| title_sort | identifying active compounds and targets of i fritillariae thunbergii i against influenza associated inflammation by network pharmacology analysis and molecular docking |
| topic | <i>Fritillariae thunbergii</i> influenza inflammation network pharmacology molecular docking systems biology |
| url | https://www.mdpi.com/1420-3049/25/17/3853 |
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