Phytochemical Analysis, Radical Scavenging Activity, and Molecular Docking Studies of Heliotropium sibiricum (L.) Jimmelo

Abstract

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 mu g/mL) and moderate iron chelation capacity (4.23 +/- 0.99 mg/mL). The extract exhibited high phenolic (393.79 +/- 30.14 mu g/mL) and flavonoid (50.76 +/- 1.40 mu g/mL) contents. Enzymatic antioxidant assays showed notable activities: MDA (0.2141 +/- 0.0047 mu M), 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.