Molecular docking analysis of Salvia sclarea flower extracts evaluated for protein target affinity based on different extraction methods

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dc.authorid0000-0003-4641-0067en_US
dc.authorid0000-0001-6045-0183en_US
dc.authorid0000-0001-6927-3283en_US
dc.contributor.authorTorunoğlu, Emine İncilay
dc.contributor.authorAytar, Erdi Can
dc.contributor.authorDurmaz, Alper
dc.date.accessioned2024-11-29T05:31:53Z
dc.date.available2024-11-29T05:31:53Z
dc.date.issued2024
dc.departmentAÇÜen_US
dc.description.abstractThis study evaluates the antioxidant activity and total phenolic, flavonoid, flavonol, and tannin contents of extracts obtained from the flower parts of Salvia sclarea using different extraction methods, such as maceration and rotavapor (RE). The results indicate that the maceration method yields extracts with higher antioxidant activity compared to the rotavapor method (DPPH IC50: 260.70 ± 65.41 mg/mL vs. 345.48 ± 27.91 mg/mL). Additionally, the maceration method produces higher values in terms of total phenolic (26.4 ± 7.78 mg GAE/g extract), flavonoid (10.44 ± 0.21 mg QE/g extract), flavonol (9.20 ± 0.84 mg QE/g extract), and tannin contents (8.36 ± 0.39 mg GAE/g extract), whereas the RE method shows lower values (phenolics: 19.8 ± 3.31 mg GAE/g extract, flavonoids: 10.35 ± 0.35 mg QE/g extract, flavanol's: 5.45 ± 0.01 mg QE/g extract, and tannins: 7.72 ± 0.10 mg GAE/g extract). The gas chromatography–mass spectrometry (GC–MS) analysis of the extracts identified various bioactive compounds. Molecular docking studies revealed that Terpinen-4-ol obtained through maceration exhibits a strong binding affinity to a specific protein target, indicating potential biological activity. The predicted pharmacokinetic (ADME (absorption, distribution, metabolism, and excretion)) parameters for Terpinen-4-ol suggest favorable absorption and central nervous system (CNS) penetration, while Squalene obtained through maceration shows different pharmacokinetic properties. S. sclarea highlights significant antioxidant potential and provides insight into the bioactive compounds obtained through different extraction methods. To further investigate the potential biological interactions arising from these differences, molecular docking studies were conducted.
dc.identifier.doi10.1002/fsn3.4467
dc.identifier.issn2048-7177
dc.identifier.scopusqualityQ1
dc.identifier.urihttp://dx.doi.org/10.1002/fsn3.4467
dc.identifier.urihttps://hdl.handle.net/11494/5050
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoenen_US
dc.publisherJohn Wiley and Sons Incen_US
dc.relation.ispartofFood Science and Nutrition
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAntioxidant Activityen_US
dc.subjectGC–MS Analysisen_US
dc.subjectMacerationen_US
dc.subjectMolecular Dockingen_US
dc.subjectSalvia Sclareaen_US
dc.titleMolecular docking analysis of Salvia sclarea flower extracts evaluated for protein target affinity based on different extraction methodsen_US
dc.typeArticle

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