Bioactivity and in silico insights into 2-(2-phenylethyl)-4H-chromen-4-one and sesquiterpenoid constituents from agarwood (Aquilaria sinensis) as anti-inflammatory agents

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This study successfully isolated three new compounds and 13 known compounds ( 3 and 5 – 16 ) from the agarwood of Aquilaria sinensis . Among them, compounds 2 , 3 , 5 , 8 , 13 , and 16 exhibited inhibitory activity (IC 50 ≤ 6.31 μM) against O 2 •– production in human neutrophils, while compounds 2 , 3 , 5 , and 16 reduced elastase release with IC 50 values ≤ 3.39 μM. Further molecular docking analysis suggested that these bioactive compounds 2 , 3 , 5 , 8 , 13 , and 16 displayed favorable interactions with the PI3Kγ active site, providing a structural rationale that was consistent with the observed cellular anti-inflammatory effects. In addition, in silico prediction results indicated that these bioactive compounds possessed favorable drug-likeness-related physicochemical properties compatible with lead-oriented research. Collectively, this study identifies agarwood as a source of bioactive small molecules with dual inhibitory effects on neutrophil functions and supports continued investigation of these constituents as anti-inflammatory lead compounds. • Three new 2-(2-phenylethyl)chromone derivatives were isolated from A. sinensis . • Compound 2 showed the strongest inhibition of O 2 •⁻ generation in human neutrophils. • Compound 2 exhibited the most powerful elastase release inhibition in neutrophils. • Docking results suggested PI3K as a proposed target for the bioactive compounds. • Agarwood of A. sinensis is a promising source of anti-inflammatory constituents.

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