Unraveling the Therapeutic Mechanism of <i>Saussurea involucrata</i> against Rheumatoid Arthritis: A Network Pharmacology and Molecular Modeling-Based Investigation
Rheumatoid arthritis (RA) is a chronic autoimmune disease with a global prevalence of approximately 0.46%, causing significant impairments in patients’ quality of life and an economic burden. <i>Saussurea involucrata</i> (SI) has long been used in traditional medicine to treat RA, but it...
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MDPI AG
2023-10-01
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| Series: | Nutrients |
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| Online Access: | https://www.mdpi.com/2072-6643/15/19/4294 |
| _version_ | 1797575417606963200 |
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| author | Jinghua Chen Xiaoke Wu Ruitao Yu |
| author_facet | Jinghua Chen Xiaoke Wu Ruitao Yu |
| author_sort | Jinghua Chen |
| collection | DOAJ |
| description | Rheumatoid arthritis (RA) is a chronic autoimmune disease with a global prevalence of approximately 0.46%, causing significant impairments in patients’ quality of life and an economic burden. <i>Saussurea involucrata</i> (SI) has long been used in traditional medicine to treat RA, but its underlying mechanism remains unclear. This study utilized network pharmacology and molecular docking to explore the potential pharmacological effects of bioactive compounds in SI on RA. A total of 27 active compounds were identified, along with 665 corresponding targets. Additionally, 593 disease-related targets were obtained from multiple databases, with 119 common targets shared with SI. The high-ranking targets mainly belong to the MAPK family and NF-κB pathway, including MAPK14, MAPK1, RELA, TNF, and MAPK8, all of which are associated with inflammation and joint destruction in RA. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis revealed significant pathways related to IL-17 signaling, Th17 cell differentiation, and osteoclast differentiation. Molecular docking and dynamic simulations demonstrated strong interactions between several flavonoids and RA-related targets. Xuelianlactone, Involucratin, and Flazin exhibit outstanding binding efficacy with targets such as MAPK1, MAPK8, and TNF. These findings provide valuable insights into the therapeutic potential of SI for RA and offer directions for further drug development. |
| first_indexed | 2024-03-10T21:38:14Z |
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| id | doaj.art-eca5d4a0ce5f4c67a41c07bcacb778fc |
| institution | Directory Open Access Journal |
| issn | 2072-6643 |
| language | English |
| last_indexed | 2024-03-10T21:38:14Z |
| publishDate | 2023-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nutrients |
| spelling | doaj.art-eca5d4a0ce5f4c67a41c07bcacb778fc2023-11-19T14:52:53ZengMDPI AGNutrients2072-66432023-10-011519429410.3390/nu15194294Unraveling the Therapeutic Mechanism of <i>Saussurea involucrata</i> against Rheumatoid Arthritis: A Network Pharmacology and Molecular Modeling-Based InvestigationJinghua Chen0Xiaoke Wu1Ruitao Yu2Qinghai Provincial Key Laboratory of Tibetan Medicine Research, Northwest Institute of Plateau Biology, Chinese Academy of Sciences, Xining 810001, ChinaQinghai Provincial Key Laboratory of Tibetan Medicine Research, Northwest Institute of Plateau Biology, Chinese Academy of Sciences, Xining 810001, ChinaQinghai Provincial Key Laboratory of Tibetan Medicine Research, Northwest Institute of Plateau Biology, Chinese Academy of Sciences, Xining 810001, ChinaRheumatoid arthritis (RA) is a chronic autoimmune disease with a global prevalence of approximately 0.46%, causing significant impairments in patients’ quality of life and an economic burden. <i>Saussurea involucrata</i> (SI) has long been used in traditional medicine to treat RA, but its underlying mechanism remains unclear. This study utilized network pharmacology and molecular docking to explore the potential pharmacological effects of bioactive compounds in SI on RA. A total of 27 active compounds were identified, along with 665 corresponding targets. Additionally, 593 disease-related targets were obtained from multiple databases, with 119 common targets shared with SI. The high-ranking targets mainly belong to the MAPK family and NF-κB pathway, including MAPK14, MAPK1, RELA, TNF, and MAPK8, all of which are associated with inflammation and joint destruction in RA. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis revealed significant pathways related to IL-17 signaling, Th17 cell differentiation, and osteoclast differentiation. Molecular docking and dynamic simulations demonstrated strong interactions between several flavonoids and RA-related targets. Xuelianlactone, Involucratin, and Flazin exhibit outstanding binding efficacy with targets such as MAPK1, MAPK8, and TNF. These findings provide valuable insights into the therapeutic potential of SI for RA and offer directions for further drug development.https://www.mdpi.com/2072-6643/15/19/4294<i>Saussurea involucrata</i>rheumatoid arthritisnetwork pharmacologymolecular dockingmolecular dynamic simulation |
| spellingShingle | Jinghua Chen Xiaoke Wu Ruitao Yu Unraveling the Therapeutic Mechanism of <i>Saussurea involucrata</i> against Rheumatoid Arthritis: A Network Pharmacology and Molecular Modeling-Based Investigation Nutrients <i>Saussurea involucrata</i> rheumatoid arthritis network pharmacology molecular docking molecular dynamic simulation |
| title | Unraveling the Therapeutic Mechanism of <i>Saussurea involucrata</i> against Rheumatoid Arthritis: A Network Pharmacology and Molecular Modeling-Based Investigation |
| title_full | Unraveling the Therapeutic Mechanism of <i>Saussurea involucrata</i> against Rheumatoid Arthritis: A Network Pharmacology and Molecular Modeling-Based Investigation |
| title_fullStr | Unraveling the Therapeutic Mechanism of <i>Saussurea involucrata</i> against Rheumatoid Arthritis: A Network Pharmacology and Molecular Modeling-Based Investigation |
| title_full_unstemmed | Unraveling the Therapeutic Mechanism of <i>Saussurea involucrata</i> against Rheumatoid Arthritis: A Network Pharmacology and Molecular Modeling-Based Investigation |
| title_short | Unraveling the Therapeutic Mechanism of <i>Saussurea involucrata</i> against Rheumatoid Arthritis: A Network Pharmacology and Molecular Modeling-Based Investigation |
| title_sort | unraveling the therapeutic mechanism of i saussurea involucrata i against rheumatoid arthritis a network pharmacology and molecular modeling based investigation |
| topic | <i>Saussurea involucrata</i> rheumatoid arthritis network pharmacology molecular docking molecular dynamic simulation |
| url | https://www.mdpi.com/2072-6643/15/19/4294 |
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