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hytochemical investigation of the methanol extract of Swietenia macrophylla fruit first led to the isolation of four limonoids seneganolide (1), khayanone (2), khayanolide B (3), and 6-acetoxy-methyl angolensate (4). Compound 3 (IC50 3.18 μg/mL) was better than the positive control ascorbic acid (IC50 7.18 μg/mL) in an antioxidative assay against DPPH (2,2-diphenyl-1-picrylhydrazyl) radicals. Compound 1 showed strong mosquito larvicidal activity against Aedes aegypti with LC50 values of 34.1–44.1 μg/mL and LC90 values of 57.3–65.1 μg/mL for 24 and 48-h exposures. Based on DFT (density functional theory)/B3LYP/6–311G(d,p) method, the SPL-ET (sequential proton loss-electron transfer) antioxidative mechanism is essential for compound 3 in polar solvents, while the HAT antioxidative route is appropriate in weak or non-polar mediums. Methine group at carbon C-6 of this compound exerted the lowest BDE (bond dissociation energy) values of 72.9–73.8 kcal/mol in both four studied mediums gas, benzene, methanol, and water. In the kinetic reactions with HOO•, CH3OO•, and •NO2 radicals, 6-CH also generated the lowest Gibbs free energy of activation G# values of 14.5–24.2 kcal/mol and the highest rate constant K values of 6.068 × 101–1.75 × 106 L/mol.s. A molecular docking (MD) analysis of seneganolide with relevant Ae. aegypti protein targets revealed AChR (acetylcholine receptor), ACE2 (angiotensin converting enzyme 2), and aaNAT (arylalkylamine N-acetyltransferase) to be potential targets of this compound