Phytochemical, antioxidant, and antimicrobial properties of Bellardia trixago methanol and ethanol extracts: insights from ADMET and molecular docking approaches

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dc.authorid0000-0001-6045-0183
dc.contributor.authorAytar, Erdi Can
dc.contributor.authorAydın, Betül
dc.contributor.authorDurmaz, Alper
dc.contributor.authorİncilay Torunoğlu, Emine
dc.date.accessioned2025-06-17T10:15:55Z
dc.date.available2025-06-17T10:15:55Z
dc.date.issued2025
dc.departmentAÇÜ
dc.description.abstractThis study investigates the antioxidant, antimicrobial, and phytochemical properties of ethanol and methanol extracts derived from Bellardia trixago flowers alongside molecular docking and pharmacokinetic assessments of stigmasterol, a key bioactive compound. The antioxidant activities of the ethanol and methanol extracts were determined, with the methanol extract demonstrating higher activity, 0.370 ± 0.002 mg/mL, compared to the ethanol extract, 0.95 ± 0.09 mg/mL. The total phenolic content of the ethanol extract was 79.14 ± 2.30 mg GAE/g extract DW, and its flavonoid content was 244.31 ± 12.51 mg QE/g extract DW. The methanol extract contained a lower phenolic content of 51.50 ± 1.43 mg GAE/g extract DW but a higher flavonoid content of 251.67 ± 6.68 mg QE/g extract DW. The ethanol extract exhibited a superior iron chelation capacity of 8.21 ± 0.09 mg/mL relative to the methanol extract of 6.68 ± 0.28 mg/mL. Antimicrobial assays demonstrated that both extracts exhibited strong bactericidal and bacteriostatic effects, with MIC values ranging from < 0.39 mg/mL to > 125 mg/mL. The highest antimicrobial activity was observed against Bacillus cereus NRRL B-3711. Phytochemical analysis identified 25 compounds in the methanol extract and 20 in the ethanol extract. Stigmasterol was the major constituent in both extracts, accounting for 26.51% in ethanol and 12.65% in methanol. Molecular docking studies of stigmasterol revealed strong binding affinities with several protein targets, including Candida albicans Complex III2 (-8.7 kcal/mol), Escherichia coli HipBST (-7.2 kcal/mol), and the ribosomal subunit of Staphylococcus aureus (-7.0 kcal/mol). These interactions highlight stigmasterol’s potential role in modulating bacterial and fungal protein functions, emphasising the potential therapeutic applications of B. trixago, particularly in antimicrobial and antioxidant contexts.
dc.identifier.doi10.1007/s13197-025-06217-y
dc.identifier.issn00221155
dc.identifier.scopus2-s2.0-85217228612
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://hdl.handle.net/11494/5526
dc.identifier.wosWOS:001409524600001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakScopus
dc.indekslendigikaynakWeb of Science
dc.institutionauthorDurmaz, Alper
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Food Science and Technology
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectADMET
dc.subjectAntimicrobial activity
dc.subjectBellardia trixago
dc.subjectChemical composition
dc.subjectMolecular docking
dc.subjectPhytochemical screening
dc.titlePhytochemical, antioxidant, and antimicrobial properties of Bellardia trixago methanol and ethanol extracts: insights from ADMET and molecular docking approaches
dc.typeArticle

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