Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study

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dc.authoridONER, Erkan/0000-0002-6332-6484
dc.contributor.authorUnsal, Velid
dc.contributor.authorYildiz, Resit
dc.contributor.authorKorkmaz, Aziz
dc.contributor.authorMert, Basak Dogru
dc.contributor.authorCaliskan, Cemile Gunbegi
dc.contributor.authorOner, Erkan
dc.date.accessioned2025-04-09T12:32:04Z
dc.date.available2025-04-09T12:32:04Z
dc.date.issued2025
dc.description.abstractThis study investigates the phenolic compounds (PC), volatile compounds (VC), and fatty acids (FA) of extra virgin olive oil (EVOO) derived from the Turkish olive variety Sar & imath; Ulak, along with ADMET, DFT, molecular docking, and gene network analyses of significant molecules identified within the EVOO. Chromatographic methods (GC-FID, HPLC) were employed to characterize FA, PC, and VC profiles, while quality parameters, antioxidant activities (TAC, ABTS, DPPH) were assessed via spectrophotometry. The analysis revealed a complex composition of 40 volatile compounds, with estragole, 7-hydroxyheptene-1, and 3-methoxycinnamaldehyde as the primary components. Hydroxytyrosol, tyrosol, oleuropein, apigenin, ferulic acid, and vanillic acid emerged as main phenolic constituents, with hydroxytyrosol and apigenin exhibiting high bioavailability. Molecular docking highlighted oleuropein and pinoresinol as compounds with strong binding affinities, though only hydroxytyrosol, apigenin, and pinoresinol fully met Lipinski and other drug-likeness criteria. DFT analysis showed that oleuropein and pinoresinol have notable dipole moments, reflecting polar and asymmetrical structures. KEGG enrichment analysis further linked key molecules like oleuropein and apigenin with pathways related to lipid metabolism and atherosclerosis, underscoring their potential bioactivity and relevance in health-related applications.
dc.identifier.doi10.1186/s13065-024-01369-y
dc.identifier.issn2661-801X
dc.identifier.issue1
dc.identifier.trdizinid39754213
dc.identifier.urihttp://dx.doi.org/10.1186/s13065-024-01369-y
dc.identifier.urihttps://hdl.handle.net/20.500.14669/4290
dc.identifier.volume19
dc.identifier.wosWOS:001389165500001
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherBMC
dc.relation.ispartofBmc Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20250361
dc.subjectEVOO
dc.subjectSar & imath
dc.subjectUlak
dc.subjectADMET
dc.subjectDFT
dc.subjectMolecular docking
dc.subjectGene network analysis
dc.titleEvaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study
dc.typeArticle

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