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

Year: 2025

Type: article

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.

Source: Scientific Reports

DOI: 10.1038/s41598-025-94887-1

Authors: Erdi Can Aytar, Emine Incilay Torunoglu, Abidin Gümrükçüoğlu, Alper Durmaz, Saleh Al-Farraj, Mika Sillanpää