Molecular docking analyses on the chemical profile and antioxidant potential of Cakile maritima using GC–MS and HPLC

Abstract

Abstract This study investigates the phytochemical composition, antioxidant activity, and potential biological applications of the methanol extract obtained from the above ground of Cakile maritima. Antioxidant analyses revealed DPPH IC₅₀ = 642.52 ± 29.68 mg/mL, FRAP radical scavenging activity = 1093.89 ± 17.68 mg/mL, and ferrous ion chelation activity IC₅₀ = 68.51 ± 1.53 mg/mL. The total phenolic and flavonoid contents were determined as 32.23 ± 1.97 mg GAE/g and 32.02 ± 5.64 mg QE/g, respectively. GC–MS analysis identified significant compounds such as 1H-imidazole, 4,5-dimethyl (9.94%) and dianhydromannitol (8.84%), highlighting their antioxidant and biomedical potential. Phenolic profiling was performed using HPLC, revealing dominant compounds such as gallic acid (407.93 mg/L) and pyrogallol (579.9 mg/L), while rutin (219.6 mg/L) emerged as the most abundant flavonoid. Molecular docking studies indicated that rutin is the strongest inhibitor of the target protein (ΔG = -9.1 kcal/mol, Ki = 0.00467 μM), supported by its strong binding interactions. Acute toxicity evaluations revealed low to moderate toxicity for most compounds, with dianhydromannitol showing higher toxicity (LD₅₀ = 8 mg/kg). Cytotoxicity predictions demonstrated significant antitumor potential of compounds such as pyridine, dianhydromannitol, and 1H-imidazole, 4,5-dimethyl against various cancer cell lines, including brain gliomas and colon adenocarcinomas. These findings highlight the rich chemical diversity and promising therapeutic potential of C. maritima extract.

Keywords

• Ferric reducing antioxidant power
• Ferrous ion chelation activity
• Gas chromatography-mass spectrometry
• High-performance liquid chromatography