Sürdürülebilir Kalkınma Amaçları

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• MakaleYalnız künye2026Scopus SJRQ2/r/bayburt/10743
  Novel heteroaromatic compounds bearing thiosemicarbazone as anti-cancer and anti-bacterial agents: Synthesis, cytotoxic and biological screening, molecular docking and DFT analysis

  Nartop, Dilek; Ögütcü, Hatice; Özkan, Elvan Hasanoglu; Yetim, Nurdan Kurnaz; Kizil, Hamit Emre; Ekincioglu, Yavuz

  Novel heteroaromatic compounds (Hc1, Hc2, Hc3, Hc4) were obtained, and their structure were confirmed using various spectroscopic methods, including elemental analysis, fourier transform infrared (FT-IR) spectroscopy, proton and carbon nuclear magnetic resonance (1H/13C-NMR) spectroscopy, and molar conductance measurement. The biological activities of the heteroaromatic compounds against several Gram-positive (Micrococcus luteus ATCC9341, Staphylococcus epidermidis ATCC12228, Bacillus cereus RSKK863, Listeria monocytogenes ATCC 19111), and Gram-negative bacterial strains (Pseudomonas aeruginosa ATCC27853, Klebsiella pneumonia ATCC27853, Enterobacter aerogenes ATCC51342, Salmonella typhi H NCTC9018394, Shigella dysenteriae NCTC2966, Proteus vulgaris RSKK96026) were evaluated using the well-diffusion method. In general, the heteroaromatic compounds demonstrated a stronger inhibitory effect against Gram-positive bacteria. Hc1, Hc2 and Hc3 showed the highest inhibitory effect against B. cereus and L. monocytogenes. The compound (Hc4) showed the highest antibacterial activity and antifungal activity against Bacillus cereus and C. albicans, respectively. The cytotoxic activity of the heteroaromatic compounds was assessed against the non-small cell lung cancer cell line (NCI-H460) using the NutriCulture Cell Viability Detection Kit-8 (CVDK-8). Among the synthesized heteroaromatic compounds, Hc3 exhibited significant cytotoxic activity with an IC50 value of 141.3 & micro;g/mL, whereas compounds Hc1, Hc2, and Hc4 did not display significant toxicity at the tested concentrations. The molecular geometry of the heteroaromatic compound (Hc3) was optimized using Gaussian 09 W at the B3LYP/6-311++G (d,p) level of theory. Key structural parameters such as bond lengths, bond angles, and dihedral angles were determined through the same computational framework. Electronic features, including frontier molecular orbitals, global reactivity descriptors, and molecular electrostatic potential surfaces, were analyzed to explore intramolecular charge distribution and predict reactive sites. To evaluate the biological potential of the heteroaromatic compound (Hc3), molecular docking studies were performed. Additionally, drug-likeness assessment based on Lipinski's Rule of Five and ADME profiling revealed favorable pharmacokinetic characteristics. Molecular docking studies revealed that compound Hc3 showed a binding energy of -4.09 kcal/mol against the EGFR target (PDB ID: 1UWH), exhibiting key interactions such as hydrogen bonding and It-interactions with the active site residues. Based on all the results, it can be said that new heteroaromatic compounds have significant potential in the pharmaceutical field.

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  AtıfScopus1·OpenAlex1

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• MakaleYalnız künye2024Scopus SJRQ2/r/bayburt/11594
  Diltiazem and Verapamil: Combined experimental and computational approaches to structural and spectroscopic characterization

  Cinar, Mehmet; Can, Sümeyra; Baris, Özlem; Demirci, Çiğdem Elif

  Diltiazem and Verapamil are two important drug molecules in a separate group of Calcium Channel Blockers. The purpose of this work is to determine and compare the structural and spectroscopic properties of these two molecules using a number of experimental techniques and quantum chemical calculations. Compounds were characterized spectroscopically using FT-IR, Raman, NMR (1H, 13C, and DEPT), and UV–vis methods. Furthermore, the Density Functional Theory (DFT) method, Becke's three-parameter hybrid functional (B3LYP), and the 6–311++G(d,p) basis set were used to determine the ground state geometric structures of molecules, and the spectroscopic properties of the obtained optimum structures were investigated computationally. The optimization studies performed under vacuum circumstances and for the isolated molecules were found to be very close to the experimental results. In fact, r.m.s. values were discovered for Diltiazem and Verapamil with bond lengths of 0.013 and 0.024, and bond angles of 1° and 2°, respectively. The vibration characteristics of the compounds were discovered using the collected FT-IR and Raman spectra, and significant vibrational modes were assigned. After scaling, it was revealed that the quantum chemical data was congruent with the experimental ones, and that the characteristic vibrational modes were appropriately predicted. DFT calculations effectively determine molecules' structures due to internal consistency, despite being slightly distant from experimental data. Theoretical values for carbon and hydrogen atoms are better in agreement with observed values when scaling with 0.92 and 0.90. From the UV–vis spectra, Diltiazem HCl absorbance peaks were found at 207 and 237 nm, whereas Verapamil HCl absorbance peaks were identified at 203, 229, and 278 nm. When the theoretical calculations and experimental findings were compared, the anticipated absorption peaks were found to have shifted nearer the visible area. Furthermore, Hirshfeld surfaces and Molecular Electrostatic Potential surfaces were obtained and analyzed in order to better understand the electronic characteristics. The TDOS and PDOS (total and partial density of state) spectra were also studied. Finally, using the HOMO and LUMO energy values, the critical chemical parameters were evaluated, and it was discovered that both molecules had positive electron affinity and electronegativity values, indicating that they will accept electrons when the electron-nucleus attraction exceeds the electron-electron repulsion.

  AtıfScopus9·WoS9·OpenAlex9

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• MakaleYalnız künye2023Scopus SJRQ2/r/bayburt/13067
  Design, synthesis, antioxidant and anticholinesterase activities of novel isonicotinic hydrazide-hydrazone derivatives

  Aslanhan, Özlem; Kalay, Erbay; Tokalı, Feyzi Sinan; Can, Zehra; Şahin, Engin

  The design and synthesis of hydrazone derivatives are increasing in popularity day by day due to the significant biological activities of this scaffold. In the present study, twelve novel isonicotinic hydrazide-hydrazone analogues were synthesized by the condensation reaction of isonicotinic hydrazide with benzaldehyde possessing sulfonate moiety. The structures of the novel compounds have been characterized in detail using spectroscopic techniques. All compounds have shown inhibitory effects against the AChE enzyme at rates ranging from 21.00 to 59.48%. Among them, compound 5 has exhibited the best inhibitory effect of 59.48% against AChE at a concentration of 0.1 mM. Furthermore, to determine how effective the novel compounds are as antioxidants, FRAP and DPPH studies were also carried out. FRAP values in compounds 1–12 were found to range from 26.989–3415.556 µmol FeSO4.7H2O/mg. They also displayed moderate antioxidant potential in the range of SC50=0.03–87.32 mg/mL compared with the control Trolox (SC50 =0.004) in DPPH radical scavenging activities. It was seen that the AChE inhibition percentages of the compounds were in the range of 23.04–58.10% at 0.1 mM concentration. This is the first research on the synthesis, antioxidant and enzyme inhibition properties of these compounds.

  AtıfScopus43·WoS37·OpenAlex44

  İncele
• MakaleYalnız künye2022Scopus SJRQ2/r/bayburt/13339
  Synthesis of 7-azaindole based carbohydrazides and 1,3,4-oxadiazoles; Antioxidant activity, α-glucosidase inhibition properties and docking study

  Izgi, Samet; Sengul, Ibrahim F.; Şahin, Engin; Koca, Mehmet Serdar; Cebeci, Fatma; Kandemir, Hakan

  In this current work, 7-azaindole based 1,3,4-oxadiazoles have been successfully prepared by treatment of 3-(hydrazonomethyl)-7-azaindole with the different acyl chlorides or acetic anhydrides to give the corresponding carbohydrazides, followed by iodine mediated synthetic protocol in order to afford the corresponding 2,5-disubstituted 1,3,4-oxadiazoles. The full characterization data of the novel compounds were obtained by utilizing 1H NMR, 13C NMR, FT-IR, high-resolution mass spectrometry and single crystal X-ray diffraction techniques. The antioxidant activity and α-glucosidase inhibition potential of the prepared compounds are examined by in vitro assays. The targeted hydrazide linked 7-azaindoles and their corresponding cyclized form 1,3,4-oxadiazoles exhibited inhibitory potential with IC50 values ranges between 0.46 and 24.92 mM. Plausible binding mode and interaction of ligands with α-glucosidase enzyme have been studied by molecular docking, supporting the experimental results.

  AtıfScopus28·WoS27

  İncele
• MakaleYalnız künye2015Scopus SJRQ3/r/bayburt/13805
  Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate

  Cinar, Mehmet; Karabacak, Mehmet; Chand, Satish; Shukla, Vikas K.; Sinha, Leena; Prasad, Onkar; Singh, Manoj Pratap; Asiri, Abdullah M.

  This study aims to identify the conformational and spectroscopic characteristics of 2,4-xylyl isothiocyanate (C9H9NS) compound via experimental and computational methods. To accomplish this, density functional theory (DFT), with the B3LYP functional was used to determine ground state conformation, vibrational wavenumbers and also isotropic chemical shifts of the title molecule. Experimentally, vibrational features of the compound were evaluated by FT-IR and FT-Raman spectroscopic analysis in the solid phase. On the basis of these studies, the conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate were interpreted. The fundamental vibrational wavenumbers as well as their intensities were computed, and a good correlation between experimental and scaled calculated wavenumbers was observed. The polarizability, first hyperpolarizability and dipole moment values of 2,4-xylyl isothiocyanate were calculated at the same level of theory and basis set. The results show that 2,4-xylyl isothiocyanate molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis.

  AtıfScopus7·WoS5·OpenAlex5

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