Person: ZENGİN KURT, BELMA
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Publication Metadata only New Schiff bases based on isatin and (thio)/carbohydrazone: preparation, experimental–theoretical spectroscopic characterization, and DFT approach to antioxidant characteristics(2022-01-01) Muğlu H.; Sönmez F.; Çavuş M. S.; Kurt B.; Yakan H.; ZENGİN KURT, BELMA© 2022, The Author(s), under exclusive licence to Springer Nature B.V.In this study, synthesis, spectroscopic elucidation, and investigation of antioxidant properties of new Schiff bases based on isatin and (thio)/carbohydrazone derivatives have been reported for the first time. The structures of the synthesized compounds were elucidated by FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis. Their DPPH, ABTS, and CUPRAC activities were evaluated as antioxidant properties. Electronic and spectral data of the compounds were obtained by DFT calculations at the B3LYP/6–311+ +G(2d,2p) level of theory. Intramolecular interactions and charge densities on the bonds were analyzed by QTAIM and IRI calculations. In addition to parameters such as frontier molecular orbital energy eigenvalues, electronegativity, nucleophilicity index, and electrodonating power, the changes in the enthalpy of the compounds for the reactions realized through the SET mechanism were calculated to elucidate the antioxidant reactions of the compounds. Most of synthesized compounds exhibited antioxidant activities with the IC50 values ranging from 27.13 to 43.35 µM for DPPH, from 6.47 to 24.96 µM for ABTS and with the A0.50 values ranging from 9.04 to 47.52 µM for CUPRAC. Among them, compound 3, containing two hydroxyl groups, showed the strongest antioxidant activity for each assay (IC50 = 27.13 µM for DPPH, 6.47 µM for ABTS, and A0.50 = 9.04 µM for CUPRAC). The antioxidant activities of compound 3 were almost two or threefold weaker than that of BHA (IC50 = 9.55 µM for DPPH, 3.42 µM for ABTS, and A0.50 = 2.24 µM for CUPRAC), used as a standard. In addition, thiocarbohydrazone compounds exhibited higher antioxidant activity than carbohydrazones. Electron donating ability and single electron transfer enthalpy calculations predicted that thiocarbohydrazone compounds can perform SET reactions more easily than carbohydrazones.Publication Metadata only Synthesis of flurbiprofen thiadiazole urea derivatives and assessment of biological activities and molecular docking studies(2023-01-01) ZENGİN KURT B.; Altundağ Ö.; Tokgöz M. N.; ÖZTÜRK CİVELEK D.; Tuncay F. O.; Cakmak U.; KOLCUOĞLU Y.; Akdemir A.; Sönmez F.; ZENGİN KURT, BELMA; ÖZTÜRK CİVELEK, DİLEKTotally 15 novel flurbiprofen urea derivatives were synthesized bearing the thiadiazole ring. Their inhibition effects on tyrosinase were determined. 3c was found to be the strongest inhibitor with the IC50 value of 68.0 μM against tyrosinase. The enzyme inhibition types of the synthesized compounds were determined by examining the kinetic parameters. The inhibition type of 3c was determined as uncompetitive and the Ki value was calculated as 36.3 μM. Moreover, their cytotoxic effects on hepatocellular carcinoma (HepG2), colorectal carcinoma (HT-29), and melanoma (B16F10) cell lines were evaluated. According to the cytotoxicity results, 3l (IC50 = 14.11 μM) showed the highest cytotoxicity on the HT-29 cells, while 3o (IC50 = 4.22 μM) exhibited the strongest cytotoxic effect on HepG2 cell lines. Also, 3j (IC50 = 7.55 μM strongly affected B16F10. The effects of synthesized compounds on the healthy cell line were evaluated on the CCD-986Sk cell line. Molecular modelling studies have indicated the potential binding interactions of the uncompetitive inhibitor 3c with the enzyme-substrate complex.Publication Open Access Tail-Approach-Based Design and Synthesis of Coumarin-Monoterpenes as Carbonic Anhydrase Inhibitors and Anticancer Agents(2023-02-01) Kurt B. Z.; Celebi G.; Öztürk Civelek D.; Angeli A.; Akdemir A.; Sonmez F.; Supuran C. T.; ÖZTÜRK CİVELEK, DİLEK; AKDEMİR, ATİLLA; ZENGİN KURT, BELMAIn this study, sixty novel coumarin-monoterpene compounds were synthesized in two series [thirty-two compounds (12-43) bearing a triazole ring in the first series, and twenty-eight compounds (44-71) bearing an alkyl chain in the second one]. Their inhibitory effects on the human carbonic anhydrase (hCA) isoforms I, II, IX, and XII and anticancer potentials were determined. All synthesized molecules selectively inhibited CA IX and XII. 23 and 42 were found to be the strongest inhibitors, with K i values of 1.9 nM against hCA IX. Also, 70 showed the highest inhibitory activity with a K i value of 4.9 nM against hCA XII. Moreover, their cytotoxic effects on colon adenocarcinoma (HT-29), prostate adenocarcinoma (PC-3), and breast adenocarcinoma (MCF-7) cell lines were evaluated. According to the cytotoxicity results, 14 (IC50 = 2.48 μM) and 63 (IC50 = 3.91 μM) exhibited the highest cytotoxicity on the MCF-7 cells, while 23 showed the strongest cytotoxic effect on both PC-3 (IC50 = 9.40 μM) and HT-29 (IC50 = 12.10 μM) cell lines. 14, 23, and 66 decreased CA IX and CA XII protein expression in HT-29 cells, while 23 and 66 showed the strongest reduction of both CA IX and CA XII in MCF-7 cells. All of the selected compounds increased total apoptosis in a concentration-dependent manner in HT-29 and MCF-7 cells. 14 has the strongest apoptotic effect in MCF-7 cells. 23 increased early apoptosis primarily, while 14 and 66 increased total apoptosis in HT-29. In addition, PI/Hoechst staining proves that apoptotic cells are increased in HT-29 with an effect of 14, 23, and 66. As a result of the modeling studies, it has been shown that only the open coumarin form of the compounds can interact directly with the active-site Zn2+ ion. It has been shown that coumarin-monoterpene structures with different alkyl and monoterpene groups both specifically inhibit CA IX and XII and exhibit specific cytotoxicity in different cell lines.Publication Metadata only Synthesis of Sorafenib−Ruthenium Complexes, Investigation of Biological Activities and Applications in Drug Delivery Systems as an Anticancer Agent(2024-03-01) Zengin Kurt B.; Öztürk Civelek D.; Çakmak E. B.; Kolcuoğlu Y.; Şenol H.; Sağlık Özkan B. N.; Dağ A.; Benkli K.; ZENGİN KURT, BELMA; ÖZTÜRK CİVELEK, DİLEK; ŞENOL, HALIL; DAĞ, AYDAN