Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study
Abstract This 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 “Sarı Ulak”, along with ADMET, DFT, molecular docking, and gene network analyses of significant molecules identified wit...
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2025-01-01
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| Series: | BMC Chemistry |
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| Online Access: | https://doi.org/10.1186/s13065-024-01369-y |
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| author | Velid Unsal Reşit Yıldız Aziz Korkmaz Başak Doğru Mert Cemile Gunbegi Calıskan Erkan Oner |
| author_facet | Velid Unsal Reşit Yıldız Aziz Korkmaz Başak Doğru Mert Cemile Gunbegi Calıskan Erkan Oner |
| author_sort | Velid Unsal |
| collection | DOAJ |
| description | Abstract This 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 “Sarı 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. |
| format | Article |
| id | doaj-art-0b967b491ca74d6ba8e92e3e5886bcde |
| institution | Kabale University |
| issn | 2661-801X |
| language | English |
| publishDate | 2025-01-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Chemistry |
| spelling | doaj-art-0b967b491ca74d6ba8e92e3e5886bcde2025-01-05T12:07:33ZengBMCBMC Chemistry2661-801X2025-01-0119112810.1186/s13065-024-01369-yEvaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis studyVelid Unsal0Reşit Yıldız1Aziz Korkmaz2Başak Doğru Mert3Cemile Gunbegi Calıskan4Erkan Oner5Department of Nutrition and Dietetics, Faculty of Health Sciences, Mardin Artuklu UniversityDepartment of Nutrition and Dietetics, Faculty of Health Sciences, Mardin Artuklu UniversityDepartment of Nutrition and Dietetics, Faculty of Health Sciences, Mardin Artuklu UniversityEnergy Systems Engineering Department, Engineering Faculty, Adana Alparslan Türkeş Science and Technology UniversityDepartment of Medical Services and Techniques, Vocational Higher School of Health Services, Mardin Artuklu UniversityDepartment of Biochemistry, Faculty of Pharmacy, Adıyaman UniversityAbstract This 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 “Sarı 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.https://doi.org/10.1186/s13065-024-01369-yEVOOSarı UlakADMETDFTMolecular dockingGene network analysis |
| spellingShingle | Velid Unsal Reşit Yıldız Aziz Korkmaz Başak Doğru Mert Cemile Gunbegi Calıskan Erkan Oner Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study BMC Chemistry EVOO Sarı Ulak ADMET DFT Molecular docking Gene network analysis |
| title | Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study |
| title_full | Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study |
| title_fullStr | Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study |
| title_full_unstemmed | Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study |
| title_short | Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study |
| title_sort | evaluation of extra virgin olive oil compounds using computational methods in vitro admet dft molecular docking and human gene network analysis study |
| topic | EVOO Sarı Ulak ADMET DFT Molecular docking Gene network analysis |
| url | https://doi.org/10.1186/s13065-024-01369-y |
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