Browsing by Author "Caliskan, Cemile Gunbegi"

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Evaluation of Extra Virgin Olive Oil Compounds Using Computational Methods: in Vitro, Admet, Dft, Molecular Docking and Human Gene Network Analysis Study
(Bmc, 2025) Unsal, Velid; Yildiz, Resit; Korkmaz, Aziz; Mert, Basak Dogru; Caliskan, Cemile Gunbegi; Oner, Erkan; Yıldız, Reşit; Unsal, Velid; Korkmaz, Aziz
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 "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.
Phytochemical Profile, Antimicrobial, Antioxidant, Anti-Xanthine Oxidase, and Anti-Elastase Activities of Centaurea Hyalolepis: an in Silico and in Vitro Analysis
(Wiley-v C H verlag Gmbh, 2025) Ercan, Leyla; Caliskan, Cemile Gunbegi; Akan, Hasan
This study aimed to examine the antibacterial, antioxidant, and enzyme activity of Centaurea hyalolepis, as well as the total phenolic and carotenoid contents, and volatile and phenolic components. Gas chromatography-mass spectrometry was used for the volatile component analysis of C. hyalolepis, while liquid chromatography-mass spectrometry was used for the phenolic component analysis. Furthermore, the antimicrobial activity was evaluated using disc diffusion and microdilution techniques. The antioxidant capacity was investigated in vitro using four distinct methods (2,2-diphenyl-1-picrylhydrazyl, 2,2'-azino-bis-3-ethylbenzothiazoline-6-sulfonic acid, cupric ion-reducing antioxidant capacity, and N,N-dimethyl-p-phenylene diamine). Additionally, both in vitro and in silico studies were carried out to determine the inhibitory effect on xanthine oxidase and elastase. Consequently, it was determined that C. hyalolepis has antioxidant properties and is a highly efficient antibacterial agent against Bacillus megaterium, Pseudomonas aeruginosa, Bacillus subtilis subsp. spizizenii, Klebsiella pneumoniae, Escherichia coli, Staphylococcus aureus, Klebsiella aerogenes, and Candida albicans. Additionally, C. hyalolepis contains many volatile compounds, such as 2-methyl propanoic acid, 3,5-octadien-2-one, 2,6-dimethyl cyclohexanol, hexanal, pentanal, anethole, and beta-cyclocitral. It also has a large number of phenolic components, including chlorogenic acid, apigenin 7-glucuronide, quinic acid, and 4-hydroxybenzoic acid. Moreover, C. hyalolepis was shown to inhibit xanthine oxidase and elastase.