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    Novel heteroaromatic compounds bearing thiosemicarbazone as anti-cancer and anti-bacterial agents: Synthesis, cytotoxic and biological screening, molecular docking and DFT analysis
    (Elsevier, 2026) Nartop, Dilek; Ogutcu, Hatice; Ozkan, 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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    Shape-Directed Hydrothermal Design of Zinc Oxide Nanoparticles for Antimicrobial and Anticancer Applications
    (Wiley, 2026) Ozkan, Elvan Hasanoglu; Yetim, Nurdan Kurnaz; Kizil, Hamit E.; Ogutcu, Hatice
    The emergence of antibiotic-resistant bacteria represents one of the most pressing challenges in global healthcare. In this study, metal oxide-based nanomaterials are gaining prominence due to their antimicrobial and anticancer potential. In the present study, six new zinc oxide nanoparticles (ZnO-NPs) synthesized via the hydrothermal method using different surfactants were characterized, and their biological activities were evaluated. ZnO-NPs, whose structural properties were determined by a range of analytical methods including BET, FT-IR, SEM-EDX, XRD, and XPS, exhibited significant antibacterial and antifungal effects on a range of bacterial and fungal strains. The study revealed that variations in the morphology and surface area had a direct impact on antimicrobial efficacy. In antimicrobial assays, the inhibition zones ranged from 10.5 mm to 25.5 mm, with ZnO-6 exhibiting the highest efficacy against S. epidermidis (25.5 mm). In cytotoxicity assays, ZnO-6 demonstrated the strongest anticancer potential against H460 cells with the lowest IC50 value of 31.9 & micro;g/mL. Furthermore, a strong correlation was revealed between the physicochemical properties of ZnO-NPs and their anticancer activity, as evidenced by the results of tests conducted on H460 lung cancer cells. Specifically, ZnO-6, which possesses a flower-like morphology and the highest surface area, exhibited the strongest anticancer effect with an IC50 value of 31.9 & micro;g/mL. The parallel enhancement in both antimicrobial and anticancer activities observed in ZnO-6 suggests a common underlying mechanism, likely driven by the high surface area and specific flower-like morphology that facilitates increased interaction with cell membranes and ROS generation. The findings demonstrate that the controlled design of ZnO-NPs in terms of morphology and surface area offers significant potential in both antimicrobial and anticancer applications.