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    Phytochemical analysis, radical scavenging activity, and molecular docking studies of heliotropium sibiricum (L.) J.I.M.melo
    (John Wiley and Sons Ltd, 2025) Durmaz, Alper; Aytar, Erdi Can; Aydın, Betül; İncilay Torunoğlu, Emine; Solmaz, Fatma Gönül; Viana, Altevir Rossato; Çolak, Ayşen Melda; Flores, Erico Marlon Moraes
    This study explores the phytochemical profile and molecular docking properties of Heliotropium sibiricum (L.) J.I.M.Melo, as detailed in Kew Bull. 77: 970 (2022). Antioxidant assays revealed strong radical scavenging activity (DPPH: 0.14 ± 0.02 μg/mL) and moderate iron chelation capacity (4.23 ± 0.99 mg/mL). The extract exhibited high phenolic (393.79 ± 30.14 μg/mL) and flavonoid (50.76 ± 1.40 μg/mL) contents. Enzymatic antioxidant assays showed notable activities: MDA (0.2141 ± 0.0047 μM), CAT (426 ± 14.73 U/mg), PO (8.366 ± 0.15 U/mg), SOD (53.13 ± 1.41 U/mg), and Mn-SOD (7.63 ± 0.31 U/mg). GC–MS analysis identified major compounds including pyrrolidine (15.08%), neophytadiene (9.40%), 9,12,15-octadecatrienoic acid (9.75%), and 2-pentadecanone, 6,10,14-trimethyl- (7.19%). Molecular docking revealed binding energies ranging from −3.4 to −5.2 kcal/mol, with 1,2-cyclohexanedimethanol showing the strongest interaction. These results demonstrate the plant's significant antioxidant potential and suggest that its bioactive constituents may serve as promising candidates for pharmacological development.