Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn.
Abstract Duranta erecta Linn. belongs to the Verbenaceae family and is primarily found in subtropical, tropical, and temperate climates. The plant has been reported to contain a variety of phytoconstituents, including iridoid glycosides, flavonoids, flavonoid glycosides, alkaloids, phenolics, tannin...
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BMC
2025-01-01
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| Series: | BMC Complementary Medicine and Therapies |
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| Online Access: | https://doi.org/10.1186/s12906-025-04764-7 |
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| author | Marina Sobhy Farid N. Kirollos Sameh F. AbouZid Nasser S. M. Ismail Riham A. El-Shiekh Essam Abdel-Sattar |
| author_facet | Marina Sobhy Farid N. Kirollos Sameh F. AbouZid Nasser S. M. Ismail Riham A. El-Shiekh Essam Abdel-Sattar |
| author_sort | Marina Sobhy |
| collection | DOAJ |
| description | Abstract Duranta erecta Linn. belongs to the Verbenaceae family and is primarily found in subtropical, tropical, and temperate climates. The plant has been reported to contain a variety of phytoconstituents, including iridoid glycosides, flavonoids, flavonoid glycosides, alkaloids, phenolics, tannins, terpenoids, steroids, and saponins. In this investigation, a bioactivity-guided isolation was used to isolate cyclooxygenases (COXs) and lipoxygenase (LOX)-inhibiting compounds from the leaves of Duranta erecta Linn. Duranterectoside A (1), lamiide (2), and apigenin 4’,7-dimethyl ether (3) were identified employing spectroscopic methods (including ESI-MS, 1H-NMR, and 13C-NMR), and by comparing with existing literature data. This is the first report of metabolitrs from D. erecta inhibiting both LOX and COX enzymes. Furthermore, the isolated compounds were analyzed using computerized virtual screening, which enabled the modelling ADME characteristics, molecular docking, and dynamics simulation. The results demonstrated that compound 1 had greater docking scores than the docked lead compounds. Overall, the data reported in this study add to our understanding of the pharmacological properties of the examined plant and Duranterectoside A (1) and pave the way for future research and investigation in inflammation and drug discovery. |
| format | Article |
| id | doaj-art-35114bd2563848f98bbc037cbf40265a |
| institution | Kabale University |
| issn | 2662-7671 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Complementary Medicine and Therapies |
| spelling | doaj-art-35114bd2563848f98bbc037cbf40265a2025-02-02T12:08:32ZengBMCBMC Complementary Medicine and Therapies2662-76712025-01-0125111010.1186/s12906-025-04764-7Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn.Marina Sobhy0Farid N. Kirollos1Sameh F. AbouZid2Nasser S. M. Ismail3Riham A. El-Shiekh4Essam Abdel-Sattar5Pharmacognosy Department, Faculty of Pharmacy, Heliopolis UniversityPharmacognosy Department, Faculty of Pharmacy, Cairo UniversityDepartment of Pharmacognosy, Faculty of Pharmacy, Beni-Suef UniversityPharmaceutical Chemistry Department, Faculty of Pharmacy, Future University in Egypt (FUE)Pharmacognosy Department, Faculty of Pharmacy, Cairo UniversityPharmacognosy Department, Faculty of Pharmacy, Cairo UniversityAbstract Duranta erecta Linn. belongs to the Verbenaceae family and is primarily found in subtropical, tropical, and temperate climates. The plant has been reported to contain a variety of phytoconstituents, including iridoid glycosides, flavonoids, flavonoid glycosides, alkaloids, phenolics, tannins, terpenoids, steroids, and saponins. In this investigation, a bioactivity-guided isolation was used to isolate cyclooxygenases (COXs) and lipoxygenase (LOX)-inhibiting compounds from the leaves of Duranta erecta Linn. Duranterectoside A (1), lamiide (2), and apigenin 4’,7-dimethyl ether (3) were identified employing spectroscopic methods (including ESI-MS, 1H-NMR, and 13C-NMR), and by comparing with existing literature data. This is the first report of metabolitrs from D. erecta inhibiting both LOX and COX enzymes. Furthermore, the isolated compounds were analyzed using computerized virtual screening, which enabled the modelling ADME characteristics, molecular docking, and dynamics simulation. The results demonstrated that compound 1 had greater docking scores than the docked lead compounds. Overall, the data reported in this study add to our understanding of the pharmacological properties of the examined plant and Duranterectoside A (1) and pave the way for future research and investigation in inflammation and drug discovery.https://doi.org/10.1186/s12906-025-04764-7Duranta erecta Linn.Bioactivity-guided isolationMolecular dockingMolecular dynamicsModelling ADME propertiesAnti-inflammatory |
| spellingShingle | Marina Sobhy Farid N. Kirollos Sameh F. AbouZid Nasser S. M. Ismail Riham A. El-Shiekh Essam Abdel-Sattar Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn. BMC Complementary Medicine and Therapies Duranta erecta Linn. Bioactivity-guided isolation Molecular docking Molecular dynamics Modelling ADME properties Anti-inflammatory |
| title | Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn. |
| title_full | Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn. |
| title_fullStr | Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn. |
| title_full_unstemmed | Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn. |
| title_short | Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn. |
| title_sort | bioactivity guided isolation and molecular modeling of the anti inflammatory constituents from the leaves of duranta erecta linn |
| topic | Duranta erecta Linn. Bioactivity-guided isolation Molecular docking Molecular dynamics Modelling ADME properties Anti-inflammatory |
| url | https://doi.org/10.1186/s12906-025-04764-7 |
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