Anti-Inflammatory therapeutic potential of Bungur (Lagerstroemia speciosa L.) leaves ethanolic extract against LPS-activated macrophage through TLR4/MD2 signaling: A computational study
Excessive inflammation, driven by macrophage activation and nitric oxide (NO) production, underlies various diseases. This study investigates the anti-inflammatory potential of bungur (Lagerstroemia speciosa L.) leaf extract. We characterized its phytochemical profile and evaluated the effects using...
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EDP Sciences
2025-01-01
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| Series: | BIO Web of Conferences |
| Online Access: | https://www.bio-conferences.org/articles/bioconf/pdf/2025/05/bioconf_icgrc2025_03006.pdf |
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| author | Rosyadah Nuraini Dwijayanti Dinia Rizqi Annisa Yuslinda Kamila Fairuz Sarah Widyananda Muhammad Hermawan Ulfa Siti Mariyah Widodo Nashi |
| author_facet | Rosyadah Nuraini Dwijayanti Dinia Rizqi Annisa Yuslinda Kamila Fairuz Sarah Widyananda Muhammad Hermawan Ulfa Siti Mariyah Widodo Nashi |
| author_sort | Rosyadah Nuraini |
| collection | DOAJ |
| description | Excessive inflammation, driven by macrophage activation and nitric oxide (NO) production, underlies various diseases. This study investigates the anti-inflammatory potential of bungur (Lagerstroemia speciosa L.) leaf extract. We characterized its phytochemical profile and evaluated the effects using in silico approaches. Bungur leaves (L. speciosa L.) were extracted using MAE extraction and subjected to phenol, flavonoid, terpenoid, alkaloid content and antioxidant DPPH assay. The compound profile was analyzed using LC-HRMS. Identified compounds were screened in silico for drug-likeness, bioactivity, and membrane permeability. Molecular docking and molecular dynamics simulations were conducted to evaluate the interaction and stability of selected compounds with TLR4/MD2 complex. This study demonstrated that bungur leaf extract exhibited higher levels of phenolic and flavonoid compounds than terpenoids and alkaloids. This finding was confirmed by the LC-HRMS analysis, which revealed a dominance of phenolic and flavonoid compounds in the extract. The extract also showed excellent DPPH antioxidant activity, as evidenced by its low IC50 value. In silico studies identified luteolin, luteolin 7-sulfate, and quercetin as the three best compounds, which acted as potent competitive inhibitors of TLR4 activation. Therefore, compounds contained in bungur leaf exhibited promising anti-inflammatory activity through TLR4 inhibition. |
| format | Article |
| id | doaj-art-c38f735f89c94a2fbbbf9926932b6272 |
| institution | Kabale University |
| issn | 2117-4458 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | BIO Web of Conferences |
| spelling | doaj-art-c38f735f89c94a2fbbbf9926932b62722025-02-05T10:43:07ZengEDP SciencesBIO Web of Conferences2117-44582025-01-011540300610.1051/bioconf/202515403006bioconf_icgrc2025_03006Anti-Inflammatory therapeutic potential of Bungur (Lagerstroemia speciosa L.) leaves ethanolic extract against LPS-activated macrophage through TLR4/MD2 signaling: A computational studyRosyadah Nuraini0Dwijayanti Dinia Rizqi1Annisa Yuslinda2Kamila Fairuz Sarah3Widyananda Muhammad Hermawan4Ulfa Siti Mariyah5Widodo Nashi6Biology Department, Faculty of Mathematics and Natural Sciences, Universitas BrawijayaBiology Department, Faculty of Mathematics and Natural Sciences, Universitas BrawijayaBiology Department, Faculty of Mathematics and Natural Sciences, Universitas BrawijayaBiology Department, Faculty of Mathematics and Natural Sciences, Universitas BrawijayaBiology Department, Faculty of Mathematics and Natural Sciences, Universitas BrawijayaChemistry Department, Faculty of Mathematics and Natural Sciences, Universitas BrawijayaBiology Department, Faculty of Mathematics and Natural Sciences, Universitas BrawijayaExcessive inflammation, driven by macrophage activation and nitric oxide (NO) production, underlies various diseases. This study investigates the anti-inflammatory potential of bungur (Lagerstroemia speciosa L.) leaf extract. We characterized its phytochemical profile and evaluated the effects using in silico approaches. Bungur leaves (L. speciosa L.) were extracted using MAE extraction and subjected to phenol, flavonoid, terpenoid, alkaloid content and antioxidant DPPH assay. The compound profile was analyzed using LC-HRMS. Identified compounds were screened in silico for drug-likeness, bioactivity, and membrane permeability. Molecular docking and molecular dynamics simulations were conducted to evaluate the interaction and stability of selected compounds with TLR4/MD2 complex. This study demonstrated that bungur leaf extract exhibited higher levels of phenolic and flavonoid compounds than terpenoids and alkaloids. This finding was confirmed by the LC-HRMS analysis, which revealed a dominance of phenolic and flavonoid compounds in the extract. The extract also showed excellent DPPH antioxidant activity, as evidenced by its low IC50 value. In silico studies identified luteolin, luteolin 7-sulfate, and quercetin as the three best compounds, which acted as potent competitive inhibitors of TLR4 activation. Therefore, compounds contained in bungur leaf exhibited promising anti-inflammatory activity through TLR4 inhibition.https://www.bio-conferences.org/articles/bioconf/pdf/2025/05/bioconf_icgrc2025_03006.pdf |
| spellingShingle | Rosyadah Nuraini Dwijayanti Dinia Rizqi Annisa Yuslinda Kamila Fairuz Sarah Widyananda Muhammad Hermawan Ulfa Siti Mariyah Widodo Nashi Anti-Inflammatory therapeutic potential of Bungur (Lagerstroemia speciosa L.) leaves ethanolic extract against LPS-activated macrophage through TLR4/MD2 signaling: A computational study BIO Web of Conferences |
| title | Anti-Inflammatory therapeutic potential of Bungur (Lagerstroemia speciosa L.) leaves ethanolic extract against LPS-activated macrophage through TLR4/MD2 signaling: A computational study |
| title_full | Anti-Inflammatory therapeutic potential of Bungur (Lagerstroemia speciosa L.) leaves ethanolic extract against LPS-activated macrophage through TLR4/MD2 signaling: A computational study |
| title_fullStr | Anti-Inflammatory therapeutic potential of Bungur (Lagerstroemia speciosa L.) leaves ethanolic extract against LPS-activated macrophage through TLR4/MD2 signaling: A computational study |
| title_full_unstemmed | Anti-Inflammatory therapeutic potential of Bungur (Lagerstroemia speciosa L.) leaves ethanolic extract against LPS-activated macrophage through TLR4/MD2 signaling: A computational study |
| title_short | Anti-Inflammatory therapeutic potential of Bungur (Lagerstroemia speciosa L.) leaves ethanolic extract against LPS-activated macrophage through TLR4/MD2 signaling: A computational study |
| title_sort | anti inflammatory therapeutic potential of bungur lagerstroemia speciosa l leaves ethanolic extract against lps activated macrophage through tlr4 md2 signaling a computational study |
| url | https://www.bio-conferences.org/articles/bioconf/pdf/2025/05/bioconf_icgrc2025_03006.pdf |
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