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    Comprehensive experimental and computational analysis of endemic Allium tuncelianum: Phytochemical profiling, antimicrobial activity, and In silico studies for potential therapeutic applications
    (Elsevier Ltd, 2025) Ozdemir, Oguzhan; Yilmaz, Nurten; Musatat, Ahmad Badreddin; Demirci, Tuna; Çete, Servet; Yerlikaya, Emrah; Kaya, Mustafa Oğuzhan
    Allium tuncelianum (TG), an endemic garlic species from Tunceli, Turkey, was investigated using a multidisciplinary approach combining experimental and computational methods. Density Functional Theory (DFT) calculations with B3LYP/def2-SVP/def2-TZVP basis sets were employed to analyze electronic properties, reactivity, and stability under gas and ethanol conditions. Headspace/GC-MS identified 10 major components, with diallyl disulfide (48.03 %) and 1-propene (20.72 %) as predominant. Antimicrobial assays revealed potent activity against MRSA, Salmonella paratyphi A, and E. coli, with MIC values as low as 0.063 mg/mL. Antioxidant capacity, evaluated via DPPH, metal chelating, and FRAP assays, showed promising results, with the water extract exhibiting the highest activity (1.74 mg BHT equivalent/mL). DFT and molecular docking studies highlighted key compounds as potential inhibitors of E. coli Gyrase B, with binding energies of −5.68 and −6.07 kcal/mol. ADME predictions indicated favorable drug-like properties, though some compounds showed potential CYP450 interactions and toxicity. This study provides a comprehensive understanding of TG's biochemical profile and therapeutic potential, offering insights for future research and optimization. © 2025 Elsevier B.V., All rights reserved.
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    Synthesis and Biological Evaluation of Novel Dihydro [2,3D] Pyridine Substituted Enaminosulfonamide Compounds as Potent Human Erythrocyte Carbonic Anhydrase II (hCAII) Inhibitors
    (2021) Demirci, Tuna; Özdemir, Oğuzhan; Kaya, Mustafa Oğuzhan; Arslan, Mustafa
    Dihydro [2,3D] pyridine substituted enaminosulfonamide compounds have been synthesizedand their effects on carbonic anhydrase II (hCAII) have been evaluated. Pyrido [2,3 d] pyrimidines were synthesized from barbituric acid derivatives, malonanitrile, aldehyde derivatives inbasic condition and then hydrolyzed with hydrochloric acid. The targeted compounds were synthesized from amino sulfanilamide, dihydro [2,3D] pyridine compounds, and triethylorthoformate. 1H NMR, 13C NMR, FT-IR and elemental analysis were used for the structural analysisof the compounds. The half maximal inhibitory concentration (IC50) values of the compoundswere determined to be between 27.03 and 104.39 ?M for hCA II and 19.85-76.64 ?M for Ki.
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    Synthesis and Evaluation of 1,4-Dihydropyridine-Based Urea Derivatives as Polyphenol Oxidase Inhibitors
    (Siirt Üniversitesi, 2024) Kaya, Mustafa Oğuzhan; Demirci, Tuna; Taş, Halil İbrahim; Karayağız, Şeyda; Musatat, Ahmad Badreddin; Kaya, Yeşim; Öner, Mine Nazan Kerimak
    This study investigated the potential inhibitory effects of nine novel synthesized urea-substituted 1,4-dihydropyridine derivatives (DT-DEN-1-9) on polyphenol oxidase (PPO) activity. The compounds were synthesized via the Hantzsch reaction, providing a series of structurally diverse urea and thiourea-modified 1,4-dihydropyridines. Polyphenol oxidase enzyme was extracted from banana (Musa cavendishii) and purified using affinity chromatography with a Sepharose 4B-L-tyrosine-p-aminobenzoic acid affinity gel. The purified enzyme's activity was measured spectrophotometrically using catechol as the substrate, monitoring the increase in absorbance at 420 nm. The inhibitory effects of the synthesized compounds on PPO activity were evaluated through in vitro assays. Various concentrations of each compound were incorporated into the enzyme reaction mixture, and the residual PPO activity was determined. The percentage of PPO activity was calculated relative to a control reaction without inhibitors. IC50 values, representing the concentration of inhibitor required to reduce enzyme activity by 50%, were determined using Lineweaver-Burk plots. Among the tested compounds, DT-DEN-6, featuring a phenyl thiourea substituent, exhibited the most potent inhibition with an IC50 value of 100.14 µM. DT-DEN-8, containing a 2,5-dichlorophenyl thiourea moiety, also showed strong inhibitory activity with an IC50 below 150 µM. Structure-activity relationships were observed, with electron-withdrawing substituents generally enhancing inhibitory potency. Conversely, DT-DEN-5, bearing a 4-(trifluoromethyl)phenyl thiourea substituent, exhibited the weakest inhibition profile (IC50: 233.33 µM). Our findings provide valuable insights for the design of next-generation PPO inhibitors, potentially leading to the development of novel anti-browning agents for applications in food preservation and other industries where control of enzymatic browning is crucial.