Scent-Derived Bioactivity of Myosotis sylvatica Flowers: GC–MS-Based Volatile Profiling and Computational Evaluation of Antioxidant Targets

Abstract

Myosotis sylvatica has garnered attention due to its bioactive potential, yet its antioxidant capacity and phytochemical composition remain underexplored. In this study, the methanolic extract of M. sylvatica flowers was evaluated for its antioxidant activity, phytochemical content and molecular mechanisms underlying its bioactivity. The extract demonstrated notable antioxidant potential, as indicated by its DPPH radical scavenging activity (IC₅₀: 2.9 ± 0.9 mg/mL) and was rich in flavonoids (71.8 ± 0.8 mg QE/g), proanthocyanidins (84 ± 15 mg CAE/g), and other phenolic compounds. Gas chromatography–mass spectrometry (GC–MS) analysis identified 13 volatile compounds, with thymol (37.14%) and carvacrol (10.75%) as dominant constituents. Network pharmacology analysis revealed 125 overlapping gene targets between these phytochemicals and genes related to oxidative stress. Protein–protein interaction (PPI) network analysis highlighted TNF, PTGS2, PPARG, and ESR1 as key regulatory nodes. Molecular docking studies further demonstrated strong binding affinities of sesquiterpenes, particularly aromadendrene, toward PPAR-γ and PPAR-α, supported by favourable binding energies and ligand efficiencies. The interaction profiles suggest that aromadendrene engages in extensive hydrophobic interactions within the ligand-binding domains of both receptors. These findings underscore M. sylvatica's potential as a natural antioxidant source and provide mechanistic insights that support its future pharmacological application in combating oxidative stress-related disorders.