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oai:figshare.com:article/34024719 2026-09-29T15:08:10Z category_4 category_8 category_16 category_19 category_873 category_39 category_46 category_734 category_931 category_64 portal_87 item_type_6 month_year_09_2026

<i>In vitro</i> and <i>in silico</i> anti-inflammatory investigation of triterpenoids from <i>combretum trifoliatum</i> Cong Thai Son Nguyen (18211763) Hong Nguyen Lien (25137621) Nguyen Kim Tuyen Pham (3118668) Ngoc Thuy Trang Le (18795194) Ngoc Hoi Nguyen (18795206) Nhat Minh Phan (8927330) Diep Xuan Ky Nguyen (18211772) Trong Dat Bui (8927333) Tan Thanh Mai (12360290) Thi Hong Tuoi Do (3703798) Van Son Dang (12552264) Kim Phi Phung Nguyen (9290942) Tan Phat Nguyen (8792528) Dai Hai Nguyen (9406624) Biochemistry Microbiology Physiology Pharmacology Chemical Sciences not elsewhere classified Ecology Immunology Biological Sciences not elsewhere classified Information Systems not elsewhere classified Cancer Combretum trifoliatum anti-inflammatory activity cytotoxic activity triterpenoid molecular docking molecular dynamics simulation <p>A saponin-enriched extract from the <i>Combretum trifoliatum</i> Vent. leaves (SE-CTL) exhibited notable <i>in vitro</i> anti-inflammatory activity, with an IC₅₀ of 46.39 <i>µ</i>g/mL against LPS-induced Nitric Oxide (NO) production in RAW264.7 macrophages. Phytochemical investigation of SE-CTL led to the isolation and structure elucidation of nine triterpenoids (<b>1–9</b>) using HRESIMS, NMR, and comparison with literature data. Notably, triterpene acids (<b>1</b> and <b>5</b>) were identified for the first time from the <i>Combretum</i> genus. Most compounds showed significant anti-inflammatory activity (IC₅₀ = 25.55–36.87 <i>µ</i>M), and triterpene acids (<b>1–3</b>) displayed moderate cytotoxicity against HT-29 and MKN-7 cells (IC₅₀ = 69.94–98.06 <i>µ</i>M). <i>In silico</i> studies suggested that their anti-inflammatory effects may involve inhibition of TLR4 and iNOS, with compound <b>1</b> showing strong TLR4 binding (ΔG_MM-GBSA = −44.84 kcal/mol and stable RMSD during a 100-ns MD simulation). These findings highlight <i>C. trifoliatum</i> as a promising source of bioactive triterpenoids with anti-inflammatory potential.</p> 2026-09-29T15:08:10Z Text Journal contribution 10.6084/m9.figshare.34024719.v1 https://figshare.com/articles/journal_contribution/_i_In_vitro_i_and_i_in_silico_i_anti-inflammatory_investigation_of_triterpenoids_from_i_combretum_trifoliatum_i_/34024719 CC BY 4.0