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

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dc.contributor.authorAytar, Erdi Can
dc.contributor.authorİncilay Torunoglu, Emine
dc.contributor.authorGümrükçüoğlu, Abidin
dc.contributor.authorDurmaz, Alper
dc.contributor.authorAl-Farraj, Saleh
dc.contributor.authorSillanpää, Mika
dc.date.accessioned2025-06-23T10:44:48Z
dc.date.available2025-06-23T10:44:48Z
dc.date.issued2025
dc.departmentAÇÜ
dc.description.abstractThis 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.
dc.identifier.doi10.1038/s41598-025-94887-1
dc.identifier.issn20452322
dc.identifier.issue1
dc.identifier.pmid40199886
dc.identifier.scopus2-s2.0-105003300505
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://hdl.handle.net/11494/5606
dc.identifier.volume15
dc.identifier.wosWOS:001463206500023
dc.identifier.wosqualityQ1
dc.indekslendigikaynakScopus
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakPubMed
dc.institutionauthorGümrükçüoğlu, Abidin
dc.institutionauthorDurmaz, Alper
dc.language.isoen
dc.publisherNature Research
dc.relation.ispartofScientific Reports
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectFerric reducing antioxidant power
dc.subjectFerrous ion chelation activity
dc.subjectGas chromatography-mass spectrometry
dc.subjectHigh-performance liquid chromatography
dc.titleMolecular docking analyses on the chemical profile and antioxidant potential of Cakile maritima using GC–MS and HPLC
dc.typeArticle

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