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    Crystal Structure-Activity Relationship of Some MeO Phenylacrylonitriles: Dual Antimicrobial-Cytotoxic Effects and in Silico Perspectives
    (Wiley-V C H Verlag Gmbh, 2025) Ozen, Leyla Babali; Ekici, Oner; Ozen, Furkan; Berberler, Suleyman; Ozkan, Gul; Ozturk, Betul Yilmaz; Oztopcu-Vatan, Pinar
    Herein, methoxy-substituted phenylacrylonitrile derivatives 2(a-c) are synthesized via Knoevenagel condensation and characterized using fourier-transform infrared spectroscopy, nuclear magnetic resonance spectroscopy, and X-ray crystallography (for 2a and 2b). Although compounds 2a and 2b have previously been reported in terms of their structural features, their dual antimicrobial and anticancer activities, as well as crystallographic structure-activity relationships, have not yet been investigated. Notably, no earlier studies assessed their selective cytotoxicity using both cancerous (MCF-7) and healthy (L929) cell lines-a gap addressed in this work. Molecular docking analyzes reveal strong binding affinities to biological targets, including penicillin binding protein 2 (PBP2) (-8.4 kcal mol-1 for 2c) and CDK1/Cks2 (-9.5 kcal mol-1 for 2c), highlighting their dual-action potential. Antimicrobial assays against nine bacterial strains show minimum inhibitory concentration values ranging from 2.5 to 25 mg mL-1, with 2c exhibiting notable activity against gram-positive bacteria. Cytotoxicity assays demonstrate potent effects against MCF-7 cells (IC50: 34 mu M for 2b, 44 mu M for 2a), while 2c shows broader but moderate activity. The integration of crystallographic, docking, and biological assays underscores the therapeutic potential of these derivatives, with 2(a,b) emerging as selective candidates for breast cancer treatment.
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    Unveiling the temperature-dependent optoelectronic performance of acrylonitrile derivatives for organic semiconductors: A comprehensive DFT and experimental analysis
    (Pergamon-Elsevier Science Ltd, 2026) Ozen, Leyla Babali; Ekici, Oner; Ozkan, Gul; Ozen, Furkan; Gunduz, Bayram; Cin, Gunseli Turgut
    This study investigates the optoelectronic properties, crystal structures, and thermodynamic behaviors of two newly synthesized hydroxy-substituted phenylacrylonitrile derivatives (3a and 3b), starting from their synthesis. Experimental findings demonstrate that compound 3a exhibits superior optical semiconductor potential, particularly due to its lower band gap values. To better understand the mechanisms responsible for this superiority, the thermodynamic properties of the molecules-including heat capacity, entropy, enthalpy, and total energy-were systematically calculated using Density Functional Theory (DFT) at room temperature and over a temperature range. While the relationship between molecular dynamics and non-radiative decay is acknowledged in the literature, the quantitative impact of temperature-dependent thermodynamic parameters on the optoelectronic performance of organic semiconductors, as well as the mechanisms behind this effect, remains insufficiently explored. This research addresses this gap by demonstrating that the lower heat capacity, enthalpy, and entropy values of compound 3a, in comparison to 3b, are directly associated with reduced molecular dynamism and consequently enhanced optical efficiency. Linking electronic structure to thermodynamic rigidity reveals that reduced vibrational freedom in compound 3a extends exciton lifetimes, illuminating temperaturedependent decay pathways and highlighting its promise as a flexible optoelectronic active layer.