Yazar "Allame, Sara Sabah Khaeoon" seçeneğine göre listele

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    Effects of gadolinium-doping on the structural, thermal, and spectroscopic properties of zinc-based hydroxyapatites
    (Elsevier Sci Ltd, 2026) Ates, Tankut; Cretin, Burhan Tarik; Goldberg, Margarita A.; Allame, Sara Sabah Khaeoon; Donskaya, Nadezhda O.; Fomin, Alexander S.; Kaygili, Omer
    This study examines how increasing gadolinium (Gd) content influences the structural, electronic, thermal, and biological properties of zinc-based hydroxyapatite (HAp) synthesized by a wet chemical method and supported by DFT modeling. Co-doping with Gd alters the HAp/beta-TCP phase ratio, induces detectable changes in lattice parameters, crystallite size, and microstrain, and is in excellent agreement with theoretical predictions. DFT calculations show a systematic bandgap reduction from 4.5154 to 4.3136 eV with rising Gd concentration, demonstrating that rare-earth incorporation effectively tunes the electronic structure of HAp. FTIR and Raman analyses confirm the preservation of characteristic phosphate and hydroxyl vibrational modes, while thermal analysis indicates high stability up to 900 degrees C. SEM/EDX results show morphology and composition shifts with dopant level. Cell viability tests reveal strong biocompatibility for all samples except the highest Gd-doped formulation. Overall, Zn-Gd co-doping provides a robust strategy for engineering multifunctional bioceramics.
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    Structural, Electronic, and Spectroscopic Insights Into Pralsetinib via Density Functional Theory and in Silico Toxicity Assessment
    (Wiley-V C H Verlag Gmbh, 2026) Kebiroglu, Mehmet Hanifi; Hssain, Ala; Allame, Sara Sabah Khaeoon; Kaygili, Omer; Bulut, And Niyazi
    This study investigates the structural, electronic, and toxicological properties of Pralsetinib using DFT at the PBEPBE/6-31G level. Topological analyses (NCI and ELF) confirmed stable non-planar geometry supported by weak interactions. FMO analysis revealed a narrow energy gap (Delta E = 2.126 eV), characterizing Pralsetinib as a chemically soft and reactive molecule, consistent with DOS and Fukui function calculations. Spectroscopic properties (FT-IR, NMR, UV-vis) were simulated to explain the molecular framework. In silico toxicity assessments (ProTox-3.0 and T.E.S.T.) predicted an LD50 of 800 mg/kg (GHS Class 4). While the molecule was non-mutagenic and non-carcinogenic, potential risks for neurotoxicity and respiratory toxicity were identified. These findings provide a comprehensive profile for future pharmacological evaluations.