Isolation of phytochemicals and exploration the mechanism of Dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology, molecular docking, and experimental validation
Abstract Background Dolichandrone spathacea (D. spathacea) is a traditional medicine used to treat chronic bronchitis (CB) in Vietnam and India. However, phytochemicals and potential mechanisms of this species against CB have not been fully illuminated. Therefore, this study aimed to isolate and elu...
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SpringerOpen
2025-08-01
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| Online Access: | https://doi.org/10.1186/s40529-025-00464-0 |
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| author | Dang-Khoa Nguyen Ta-Wei Liu Man-Hsiu Chu Quoc-Dung Tran Huynh Truc-Ly Thi Duong Thuy-Tien Thi Phan Duyen Thi My Huynh Yun-Han Wang Shu-Mei Wang Su-Jung Hsu Ching-Kuo Lee |
| author_facet | Dang-Khoa Nguyen Ta-Wei Liu Man-Hsiu Chu Quoc-Dung Tran Huynh Truc-Ly Thi Duong Thuy-Tien Thi Phan Duyen Thi My Huynh Yun-Han Wang Shu-Mei Wang Su-Jung Hsu Ching-Kuo Lee |
| author_sort | Dang-Khoa Nguyen |
| collection | DOAJ |
| description | Abstract Background Dolichandrone spathacea (D. spathacea) is a traditional medicine used to treat chronic bronchitis (CB) in Vietnam and India. However, phytochemicals and potential mechanisms of this species against CB have not been fully illuminated. Therefore, this study aimed to isolate and elucidate the phytochemicals of D. spathacea, clarify its potential molecular mechanisms and key therapeutic targets in treating CB through network pharmacology and validate these findings using molecular docking, and experimental approaches. Results Three compounds, beta-sitosterol, 6-O-trans-p-coumaroyl ajugol, 6-O-[(E)-4-methoxycinnamoyl] catalpol were isolated from the EtOAc fraction, with beta-sitosterol being reported for the first time of this species. After combining the phytochemicals of this species identified in this study with those reported in the literature references, 59 compounds were obtained, and 30 bioactive compounds were screened. Among these, luteolin was predicted to interact with the highest number of CB-related proteins. Using the GeneCards and DrugBank databases, 66 intersecting target genes were identified between D. spathacea and CB. The protein–protein interaction analysis identified core targets, including TNF, AKT1, SRC, EGFR, IL2, MMP-9, HSP90AA1, and PTGS2. The KEGG enrichment analyses suggested that this species exerts its therapeutic effects on CB by modulating various biological processes and pathways. Notably, the top three target genes—PTGS2, TNF, and MMP-9—were enriched in the TNF and IL-17 signaling pathways. The computational docking suggested that PTGS2, TNF, and MMP-9 could bind to all key bioactive compounds of D. spathacea. The experimental validation revealed that ethanol extract inhibited nitric oxide production induced by LPS, with an IC50 value of 25.34 μg/mL. At the concentration of 100 μg/mL, the ethanol extract effectively inhibited the production of TNF-α, IL-1β cytokine, with inhibition rates of 71.67%, and 90.22%, respectively. Conclusion This study systematically investigated the phytoconstituents, core target genes, and key mechanisms of D. spathacea in the treatment of chronic bronchitis. It highlights the role of this species in modulating the TNF and IL-17 signaling pathways in CB therapy. The findings suggest that D. spathacea exhibits significant anti-inflammatory effects on CB, providing robust scientific evidence and novel insights for further research on chronic bronchitis. |
| format | Article |
| id | doaj-art-8a32d4e0235e453b9ea9a502f99aa60f |
| institution | Kabale University |
| issn | 1999-3110 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | SpringerOpen |
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| series | Botanical Studies |
| spelling | doaj-art-8a32d4e0235e453b9ea9a502f99aa60f2025-08-24T11:14:50ZengSpringerOpenBotanical Studies1999-31102025-08-0166111810.1186/s40529-025-00464-0Isolation of phytochemicals and exploration the mechanism of Dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology, molecular docking, and experimental validationDang-Khoa Nguyen0Ta-Wei Liu1Man-Hsiu Chu2Quoc-Dung Tran Huynh3Truc-Ly Thi Duong4Thuy-Tien Thi Phan5Duyen Thi My Huynh6Yun-Han Wang7Shu-Mei Wang8Su-Jung Hsu9Ching-Kuo Lee10School of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh CitySchool of Pharmacy, College of Pharmacy, Taipei Medical UniversitySchool of Pharmacy, College of Pharmacy, Taipei Medical UniversityProgram in Clinical Drug Development of Herbal Medicine, College of Pharmacy, Taipei Medical UniversityFaculty of Traditional Medicine, Can Tho University of Medicine and PharmacyInstitute of Pharmaceutical Education and Research, Binh Duong UniversityDepartment of Pharmaceutical and Pharmaceutical Technology, Faculty of Pharmacy, Can Tho University of Medicine and PharmacyProgram in Clinical Drug Development of Herbal Medicine, College of Pharmacy, Taipei Medical UniversityProgram in Drug Discovery and Development Industry, College of Pharmacy, Taipei Medical UniversitySchool of Pharmacy, College of Pharmacy, Taipei Medical UniversitySchool of Pharmacy, College of Pharmacy, Taipei Medical UniversityAbstract Background Dolichandrone spathacea (D. spathacea) is a traditional medicine used to treat chronic bronchitis (CB) in Vietnam and India. However, phytochemicals and potential mechanisms of this species against CB have not been fully illuminated. Therefore, this study aimed to isolate and elucidate the phytochemicals of D. spathacea, clarify its potential molecular mechanisms and key therapeutic targets in treating CB through network pharmacology and validate these findings using molecular docking, and experimental approaches. Results Three compounds, beta-sitosterol, 6-O-trans-p-coumaroyl ajugol, 6-O-[(E)-4-methoxycinnamoyl] catalpol were isolated from the EtOAc fraction, with beta-sitosterol being reported for the first time of this species. After combining the phytochemicals of this species identified in this study with those reported in the literature references, 59 compounds were obtained, and 30 bioactive compounds were screened. Among these, luteolin was predicted to interact with the highest number of CB-related proteins. Using the GeneCards and DrugBank databases, 66 intersecting target genes were identified between D. spathacea and CB. The protein–protein interaction analysis identified core targets, including TNF, AKT1, SRC, EGFR, IL2, MMP-9, HSP90AA1, and PTGS2. The KEGG enrichment analyses suggested that this species exerts its therapeutic effects on CB by modulating various biological processes and pathways. Notably, the top three target genes—PTGS2, TNF, and MMP-9—were enriched in the TNF and IL-17 signaling pathways. The computational docking suggested that PTGS2, TNF, and MMP-9 could bind to all key bioactive compounds of D. spathacea. The experimental validation revealed that ethanol extract inhibited nitric oxide production induced by LPS, with an IC50 value of 25.34 μg/mL. At the concentration of 100 μg/mL, the ethanol extract effectively inhibited the production of TNF-α, IL-1β cytokine, with inhibition rates of 71.67%, and 90.22%, respectively. Conclusion This study systematically investigated the phytoconstituents, core target genes, and key mechanisms of D. spathacea in the treatment of chronic bronchitis. It highlights the role of this species in modulating the TNF and IL-17 signaling pathways in CB therapy. The findings suggest that D. spathacea exhibits significant anti-inflammatory effects on CB, providing robust scientific evidence and novel insights for further research on chronic bronchitis.https://doi.org/10.1186/s40529-025-00464-0Chronic bronchitisDockingIsolationNetwork pharmacologyValidation |
| spellingShingle | Dang-Khoa Nguyen Ta-Wei Liu Man-Hsiu Chu Quoc-Dung Tran Huynh Truc-Ly Thi Duong Thuy-Tien Thi Phan Duyen Thi My Huynh Yun-Han Wang Shu-Mei Wang Su-Jung Hsu Ching-Kuo Lee Isolation of phytochemicals and exploration the mechanism of Dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology, molecular docking, and experimental validation Botanical Studies Chronic bronchitis Docking Isolation Network pharmacology Validation |
| title | Isolation of phytochemicals and exploration the mechanism of Dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology, molecular docking, and experimental validation |
| title_full | Isolation of phytochemicals and exploration the mechanism of Dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology, molecular docking, and experimental validation |
| title_fullStr | Isolation of phytochemicals and exploration the mechanism of Dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology, molecular docking, and experimental validation |
| title_full_unstemmed | Isolation of phytochemicals and exploration the mechanism of Dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology, molecular docking, and experimental validation |
| title_short | Isolation of phytochemicals and exploration the mechanism of Dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology, molecular docking, and experimental validation |
| title_sort | isolation of phytochemicals and exploration the mechanism of dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology molecular docking and experimental validation |
| topic | Chronic bronchitis Docking Isolation Network pharmacology Validation |
| url | https://doi.org/10.1186/s40529-025-00464-0 |
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