Phytochemical Composition, Antioxidant Potential, and Computational Analysis of Delphinium peregrinum L.

Delphinium peregrinum L. has been traditionally used for its antiparasitic, analgesic, sedative, and antiepileptic properties. This study aimed to investigate the total phenolic (TPC) and flavonoid (TFC) contents, phenolic profiles, antioxidant capacity, and extraction efficiency of D. peregrinum cultivated in Uşak, Türkiye. Additionally, molecular docking analysis was conducted to explore the interactions of phenolic compounds with biological targets. Plant samples were collected during the flowering period, and methanol and water extracts were prepared. TPC was found to be 81.566 mg GAE/g in methanol and 83.988 mg GAE/g in water extract, while TFC was 27.006 mg QE/g in methanol and 12.130 mg QE/g in water. Antioxidant activity, assessed via the DPPH assay, revealed 80% and 75% scavenging activity for methanol and water extracts, respectively. HPLC analysis identified key phenolic compounds, including quercetin, coumaric acid, vanillic acid, syringic acid, and ferulic acid. Molecular docking studies focused on the Keap1-Nrf2 complex (PDB ID: 6ZEY), a key regulator of oxidative stress. Quercetin exhibited the strongest binding affinity to Keap1 (-9.4 kcal/mol, Ki: 0.13 µM), followed by coumaric acid (-6.5 kcal/mol, Ki: 17.08 µM). Quercetin also demonstrated a high fit quality score (0.890) and formed a strong hydrogen bonding network with key amino acid residues, suggesting its potential role in modulating oxidative stress pathways. These findings highlight the antioxidant potential of D. peregrinum , attributed to its high phenolic and flavonoid content. The strong interaction of quercetin with oxidative stress-related targets further supports its potential in antioxidant defense mechanisms. This study underscores the importance of further pharmacological and nutraceutical research to evaluate the therapeutic potential of D. peregrinum and its bioactive constituents.