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Öğe Anticancer, antioxidant, DFT calculations, and docking studies of some new peptide-indole conjugates(Acg Publications, 2024) Kucukbay, Hasan; Gonul, Zeynep; Kurucay, Ali; Ates, Burhan; Boulebd, Houssem; Kucukbay, F. ZehraIn this study, the structures of six new peptide-indole derivatives were elucidated through spectroscopic and analytical methods following their synthesis. In addition to their anticancer and antioxidant properties, density functional theory (DFT) calculations and docking studies were conducted for the compounds. According to the obtained results, compounds 1 and 3 were identified as the most active against the MCF-7 cell line, with IC50 values of 8.72 and 5.86 mu g/mL, respectively. Conversely, compounds 4 and 1 were found to be the most active against the A549 cell line, with IC50 values of 15.43 and 16.10 mu g/mL, respectively. When compared to standard antioxidants using both the DPPH and iron reduction power assays, the compounds did not exhibit significant antioxidant activity. The molecular geometry and electronic properties of the synthesized peptide-indole derivatives were investigated through theoretical calculations using the Density Functional Theory (DFT) method. Molecular docking studies were also conducted to investigate the binding modes of the synthesized compounds within the active sites of EGFR enzyme.Öğe Characterization of the antioxidant activity, total phenolic content, enzyme inhibition, and anticancer properties of Achillea millefolium L. (yarrow)(Taylor & Francis Inc, 2022) Karaaslan Ayhan, Nagihan; Karaaslan Tunc, Merve Goksin; Noma, Samir Abbas Ali; Kurucay, Ali; Ates, BurhanThe antioxidant activity, total phenolic content, enzyme inhibition, anticancer properties of Achillea millefolium L. (yarrow), which is generally consumed by humans as herbal tea, were investigated. Yarrow extracts were prepared with different extraction techniques and solvents and the optimum conditions were determined. When the antioxidant activity and total phenolic content results were evaluated, the best yield was obtained with ultrasound-assisted extraction for all solvents. Moreover, the yields from highest to lowest were methanol, water, and acetonitrile. The enzyme inhibition and anticancer of Achillea millefolium L. extracts using methanol were evaluated. The IC50 values for the inhibition of xanthine oxidase and acetylcholinesterase were 4.974 +/- 0.54 and 21.891 +/- 1.118 mu g/mL, respectively. The extract concentration was determined to be 23.85 mu g/mL for 50% reduction in growth inhibitory activity cell viability (IC50) against breast cancer (MCF-7).Öğe The effects of Zn and Yb co-dopants on the electronic, radiation shielding, structural, thermal and spectroscopic properties of hydroxyapatite(Elsevier, 2024) Ayhan, Yasemin Merve; Ates, Tankut; Seckin, Turgay; Ozcan, Imren; Bulut, Niyazi; Kurucay, Ali; Kaygili, OmerThis work presents a comprehensive investigation of the electronic properties of hydroxyapatite (HA) doped with zinc (Zn) and ytterbium (Yb). Four different compositions, namely 0.33Zn-0.33Yb-HA, 0.33Zn-0.66Yb-HA, 0.66Zn-0.33Yb-HA, and 0.66Zn-0.66Yb-HA, were studied using Density of States (DOS) and band structure calculations. The computed band gap values for each composition were determined to be 4.3097 eV, 4.1324 eV, 4.2527 eV, and 4.2088 eV, respectively. The observed decrease in the band gap energy from 0.33Zn-0.33Yb-HA to 0.66Zn-0.66Yb-HA signifies a significant impact of the dopant composition on the electronic properties of the material. Furthermore, the inclusion of ytterbium in the HA matrix resulted in the formation of a distinct band and peak in the density of states. This indicates the emergence of specific energy levels associated with Yb, suggesting a distinct influence on the electronic structure of the material. These findings provide valuable insights into the tunability of the electronic properties of HA through controlled doping with Zn and Yb. Such knowledge is crucial for tailoring materials with desired electronic characteristics, thus holding promise for various applications in electronic devices and biocompatible coatings. The as-modeled structures were synthesized via a wet chemical route. Fourier transform infrared (FTIR), Raman, and X-ray diffraction (XRD) analyses verified the formation of the HA structure for each sample. Differential thermal analysis (DTA) results showed that all the as-prepared samples were thermally stable. The negligible mass losses were detected for all the samples in the thermogravimetric analysis (TGA) measurements. The addition of both co-dopants affected crystal structure related parameters and decreased the crystallinity and cell viability.Öğe Experimental and theoretical characterization of Bi-based hydroxyapatites doped with Ce(Elsevier Sci Ltd, 2022) Kareem, Rebaz Obaid; Kaygili, Omer; Ates, Tankut; Bulut, Niyazi; Koytepe, Suleyman; Kurucay, Ali; Ercan, FilizThis study deals with the theoretical and experimental characterizations of Bi-based hydroxyapatites (HAps) codoped with Ce. Five samples of Bi-based HAp (at a constant amount of 0.125 at.%) with additions of the Ce in various amounts (0, 0.125, 0.25, 0.375, and 0.500 at. %) were synthesized by using the wet chemical method. The prepared samples were investigated experimentally by X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy, Raman spectroscopy, differential thermal analysis (DTA), thermogravimetric analysis (TGA), and vibrating sample magnetometer (VSM). All the samples were also modeled by using a density functional theory (DFT), and theoretical results were obtained. Both experimental and theoretical results showed that the lattice parameters and unit cell volume were significantly affected by Ce content. Calculated bandgap energy results of the samples gradually reduced from 4.6308 eV to 4.5299 eV. The bandgap decreased with increasing Ce content, and the densities of states (DOS) values were also affected by the amount of Ce. It was found that the sample doped with 0.500 at. % Ce showed the best biocompatibility among all the as-synthesized samples. The linear absorption coefficient increased with increasing amounts of Ce in all samples, while this parameter decreased with increasing photon energy. The density increases with the increasing Ce content ranging from 3.1615 g cm-3 to 3.1772 g cm- 3. Both crystallite size and crystallinity decreased gradually with the increasing amount of Ce. FTIR and Raman spectra confirm the formation of the HAp structure for all the samples.Öğe The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites(Elsevier, 2022) Hssain, Ala Hamd; Bulut, Niyazi; Ates, Tankut; Koytepe, Suleyman; Kurucay, Ali; Kebiroglu, Hanifi; Kaygili, OmerThis study presents an extensive experimental and theoretical analysis of Mg -doped hydroxyapatite (HAp) samples with additional Sm doping at varying amounts. A wet chemical method was used to synthesize Mg-containing HAps at a constant amount of 0.133 at. %, and in addition the second dopant of Sm was utilized at varying amounts of 0.133, 0.266, 0.399, 0.532, and 0.665 at. %. All of these samples were investigated experimentally and theoretically by using the X-ray diffraction (XRD) analysis, Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), Raman spectroscopy, differential thermal analysis (DTA), thermogravimetric analysis (TGA), in-vitro cell viability tests, and density functional theory (DFT) calculations. The bandgap energy was found to have reduced from 4.6115 eV to 4.3870 eV. The linear attenuation (or absorption) coefficient increased as the amount of Sm in the sample increased, and this parameter decreased as the photon energy increased for all samples. Both the lattice parameter and the theoretical density increased, whereas the unit cell volume and the lattice parameters declined. The XRD and FTIR results revealed that the HAp phase (over 98 percent for all samples) was a major phase formed, while the beta -TCP phase (beta-tricalcium phosphate) was a minor phase. The beta-TCP phase increased from 0.91 to 1.57 percent with an increasing amount of Sm. The volume of the unit cell trended in the same direction as predicted by the obtained results theoretically. Increased anisotropic energy density and a decrease in crystallinity have been observed. All samples were found to be thermally stable. Due to the presence of Sm content, cell viability was observed to be affected.Öğe Experimental characterization and theoretical investigation of Zn/Sm co-doped hydroxyapatites(Elsevier, 2022) Hssain, Ala Hamd; Bulut, Niyazi; Ates, Tankut; Koytepe, Suleyman; Kurucay, Ali; Kebiroglu, Hanifi; Kaygili, OmerIn this study, the wet chemical method was used to synthesize Zn-doped hydroxyapatite (HAp) samples, and the effects of varying the amount of Sm addition on structural, thermal, and biocompatibility in vitro properties were studied. In addition, a density functional theory was used for modeling the as-synthesized samples to obtain the theoretical calculation results. XRD results confirmed the formation of biphasic compositions for all samples, and FTIR data supported the formation of the functional groups of hydroxyl and phosphate. More than 98% of samples showed the formation of the HAp phase. The addition of Sm resulted in an increase in the secondary phase of the beta-TCP from 0.60 % to 1.49 %. The lattice parameters (aandc), unit cell volume (V), lattice strain (epsilon), and lattice stress (sigma) varied when Sm was added as a dopant. The crystallite size and crystallinity decreased as the Sm content increased, however, the anisotropic energy density gradually increased. Thermal analysis results confirmed that all samples seemed to be thermally stable. The addition of Sm did not result in any notable morphological modifications. Cell viability values of the Zn-based HAp sharply decreased as a result of an increase in the Sm additive. Theoretical studies show that when the amount of Sm in the Zn-based HAp structure increases, the bandgap energy decreases from 4.68 to 4.40eV. An increasing density and decreasing unit cell volume have been observed, as confirmed by the theoretical results. In addition, there was a decrease in crystallinity as well as an increase in anisotropic energy density.Öğe Increasing the Functionality of Surgical Masks with Water-Soluble Antibacterial Polymers and MTT Test Studies(Springernature, 2024) Oktay, Aysenur Cakmak; Demirci, Sevilay; Tanriverdi, Aslihan Aycan; Kurucay, Ali; Ata, Ahmet CagriHerein, reversible addition-fragmentation chain transfer (RAFT) agent salts containing water-soluble, antibacterial macro xanthate polyethylene glycol (PEG) were synthesized. Macro xanthate RAFT agent salts were featured by proton nuclear magnetic resonance (1H-NMR) spectroscopy and Fourier transform infrared (FT-IR) spectroscopy. PEG1500 Macro Xanthate RAFT agent pure water and PEG400 Macro Xanthate RAFT pure water solutions were applied to surgical masks by spraying. Moreover, these polymers were used to determine the minimum inhibitory concentration (MIC) on standard bacterial strains of Gram-positive bacteria and Gram-negative bacteria in the modified Broth MicroDilution method. It was determined that the synthesized polymers prevented the growth of bacteria. Mus musculus mouse fibroblast cells (L-929) were used in the cytotoxicity test of the materials performed by the direct method. It was determined by the Cytotoxicity 3-4,5-dimethyl-thiazolyl-2,5-diphenyltetrazolium bromide (MTT) test that these polymers were not harmful to human health. The biocompatibility of Macro xanthate RAFT agent salts was above 80%.Öğe Near-infrared inducible supports in bio-catalysts design: A useful and versatile tool in enhancement of enzyme activity(Elsevier, 2024) Noma, Samir Abbas Ali; Dik, Gamze; Gurses, Canbolat; Kurucay, Ali; Topel, Seda Demirel; Ulu, Ahmet; Asiltuerk, MeltemImmobilized enzymes have encountered two main challenges: Reduced enzyme activity compared to free enzymes and exhausted immobilized enzymes due to reusability. Herein, we suggested a promising activity enhancement strategy to overcome these challenges. The emission from upconversion nanoparticles (UCNPs) under near-infrared (NIR) excitation can increase the activity of PEG-L-ASNase due to Forster Resonance Energy Transfer. For this purpose, UCNPs were initially synthesized using the hydrothermal method. Subsequently, these UCNPs were functionalized with a polycationic polymer, branched polyethyleneimine (PEI), and the immobilization of PEG-L-ASNase was achieved through adsorption. We preliminarily explored the parameters such as enzyme concentration, incubation time, pH, temperature, reusability, storage stability, and kinetic study, etc. Further, the in vitro biocompatibility, hemolytic behavior, and anticancer activity of the produced UCNPs were also analyzed as crucial parameters. The results showed the pH durance, thermal and storage stability of the immobilized PEG-L-ASNases were enhanced. The immobilized PEG-L-ASNases maintained their activity to >= 55 % after 20 cycles. Enzyme immobilization led to a decrease in Km and Vmax compared to PEG-L-ASNase. In vitro assays revealed that immobilized enzyme further reduced the proliferation of human leukemia cell line (HL-60) upon NIR irradiation exposure but did not cause toxicity. This research may provide a new strategy to promote the catalytic activity of L-ASNase and demonstrates its potential application on human leukemia cells. Finally, these outcomes are valuable for the use of NIR induction in enzymatic reactions.Öğe Sr/Smco-doped hydroxyapatites: experimental characterization and theoretical research(Springer, 2022) Hssain, Ala Hamd; Bulut, Niyazi; Ates, Tankut; Koytepe, Suleyman; Kurucay, Ali; Kebiroglu, Hanifi; Kaygili, OmerThis paper goes into extensive detail about the theoretical and experimental characterization of Sr doped hydroxyapatite (HAp) samples that have been doped with Sm in various amounts. To accomplish this, five HAps containing a constant 0.133at.% of Sr were additionally doped with Sm at varied amounts and synthesized by a method of wet chemical. In addition, the density functional theory (DFT) was used to model all of these samples. According to theoretical results, the bandgap energy declined continuously from 4.6297 to 4.4034eV. The linear absorption coefficient increased with increasing amounts of Sm in all samples, while this parameter decreased with increasing photon energy. There was a reduction in both the lattice parameter a and the volume of the unit cell, but there was also an increase in the lattice parameter c and theoretical density. Accordingly, the experiment's results were as follows:HAp phase (above 98% for all of the samples) and beta-tricalcium phosphate beta - TCP were both confirmed as the major phase and minor phase, respectively, by X-ray diffraction (XRD), FT-Raman spectroscopy and the Fourier transform infrared (FTIR) measurements. The addition of Sm increased in the beta - TCP phase from 0.62 to 0.86%. Same as theoretical results, it was also found that density was increasing and the volume of the unit cell decreased. An increase in anisotropic energy density and a decrease in crystallinity were discovered. The values are calculated based on the molar ratio, which was discovered to be close to those for stoichiometric HAp in all samples (1.67). Based on the results of the thermal study, all samples were confirmed to be thermally stable. Sm content was discovered to have an effect on cell viability.Öğe Synthesis, characterization, in vitro antibacterial, and anticancer studies of Ag(I)-N-heterocyclic carbene (NHC) complexes(Springer Int Publ Ag, 2023) Ulu, Oznur Dogan; Kurucay, Ali; Ates, Burhan; Ozdemir, IsmailN-Heterocyclic carbene (NHC) complexes of metals such as Ag(I), Au(I), Pd(II), and Cu(I) are very interesting compounds due to both their catalytic and biological properties. In particular, Ag(I)-NHC complexes show activity as antibacterial, antimicrobial, and anticancer agents. Therefore, in this study, six new Ag(I) complexes were obtained from the reaction of benzimidazolium salts with Ag2O. The structures of the prepared compounds were elucidated by FT-IR, H-1 NMR, C-13 NMR, LC-MS spectroscopic methods, and elemental analysis. The antibacterial activity of all Ag(I)-NHC complexes was evaluated against bacterial strains E. coli as gram-negative and B. subtilis as gram-positive bacteria using ampicillin as a standard antibiotic. Moreover, all Ag(I)-NHC complexes were investigated for anticancer activity against the breast adenocarcinoma cell line (MCF-7). All complexes showed good activity against two bacterial strains, even complexes 2d and 2e had more bactericidal activity against B. subtilis than ampicillin. Moreover, complexes 2a (IC50 6.01 +/- 2.39 mu g/mL) and 2e (IC50 3.40 +/- 0.87 mu g/mL) exhibited a better anticancer effect against to MCF-7 cell line than cisplatin (IC50 82.02 +/- 6.19 mu g/mL). Finally, it is worthy to note that the biochemical outcomes revealed that these complexes may be promising antibacterial and anticancer agents.Öğe Water-soluble N-heterocyclic carbene precursors bearing benzimidazole core: synthesis, characterization, in vitro antioxidant and anticancer studies(Springer Wien, 2023) Ulu, Oznur Dogan; Kurucay, Ali; Ozdemir, IsmailBenzimidazole is an important member of the nitrogen-containing heterocyclic ring system since it confers surprisingly good biological properties in medicinal chemistry such as anticancer drug applications. Keeping this in mind, a new series of asymmetrical 1,3-disubstituted benzimidazolium salts were designed and reported. The compounds were synthesized by the reaction of 1-alkylbenzimidazoles with 2-(2-bromoethyl)-1,3-dioxane. The structures of all the compounds were determined using FT-IR, H-1 and C-13 NMR spectroscopy, LC-MS, and elemental analysis. The compounds were used for their antioxidant capacity by commercial kit assay. Further, these were screened for their cytotoxic effect against cell lines including MCF-7, A-549, and L929 using cisplatin as a reference drug. It resulted that the total antioxidant capacity values of the compounds were found to be quite low compared to the trolox equivalent. On the other side, most importantly, two compounds showed remarkable anticancer activity against MCF-7 and A-549 with IC50 values of 18.06 and 20.44 mu g/cm(3), respectively, in comparison with cisplatin (IC50 = 83.11 and 87.80 mu g/cm(3)). Furthermore, most of the compounds were found to be safe on normal L929 fibroblast cells compared to cancer cells (IC50 values for healthy fibroblasts were 142.70-268.37 mu g/cm(3)). Taken together, the newly synthesized compounds containing benzimidazole core can be readily constructed and used as an attractive class of anticancer agents.{graphical abstracts}
