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    Comparative Quantum Chemical Analysis of Midaflur, a Fluorinated Aminoimidazoline
    (2022) Serin, Sümeyya
    Inspired by the striking achievements of fluorine-containing heterocyclic compounds in pharmaceutical chemistry, in this study quantum chemical calculations were carried out on the midaflur compound, which has skeletal-muscle relaxant and central nervous system (CNS) depressant properties. First of all, the total energy (?ETotal), enthalpy (?H), and Gibbs free energy (?G) values for both tautomeric structures of midaflur were calculated and it was determined which form was more stable and the rest of the study was continued on this structure. For the stable amino form, the HF method and B3LYP/B3PW91 DFT functionals with different basis sets were used in order to examine the geometric parameters. The results were found to be in good agreement with the experimental values given in the literature. Furthermore, FT-IR analysis, Mulliken population analysis, frontier molecular orbital (FMO) analysis, natural bond orbital (NBO) analysis, nonlinear optical (NLO) properties, and electrostatic surface properties were studied in detail. In another part of the study, the logPow (logarithm of the n-octanol/water partition coefficient) value, which is the numerical expression of the lipophilicity of a drug for entry into the CNS, was estimated for midaflur. For this purpose, the calculations were repeated for the water and n-octanol phases using the universal solvation model based on density (SMD) for all the methodologies used in this study, and the free energies of solvation were predicted. It was concluded that the predictive power of the computational methods increased in the order of HF < B3PW91 < B3LYP.
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    HOMO-LUMO, ESP, NBO, and Lipophilic Character Analyses of Flutriafol and Its Trifluorinated Analogue
    (2023) Serin, Sümeyya
    This current study focuses on the exploration of the impacts of OH/F isosteric replacement using computational chemistry methods. To this end, Density Functional Theory (DFT) calculations at B3LYP/6-311++G (d, p) level of theory were carried out on flutriafol, a broad-spectrum fungicide, and its trifluorinated analogue. The reflections of OH/F isosteric replacement on frontier molecular orbital energies, reactivity behaviors, electrostatic surface properties, and intramolecular interactions were investigated. Also, one of the important consequences of isosteric and bioisosteric replacements is the modification in lipophilic character, which is a remarkable parameter in many respects. Therefore, lipophilic character evaluations were performed for mentioned molecules using SwissADME and Molinspiration software.
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    Quantum Chemical Benchmark Study on Valdecoxib, a Potent and Selective Inhibitor of COX-2, and its Hydroxylated Derivative
    (2022) Serin, Sümeyya; Ulu, Oznur Dogan
    In this work, quantum chemical calculations were performed on valdecoxib (VLB), a highly selective and potent COX-2 inhibitor, and its hydroxylated derivative (1H-VLB), an active metabolite. The geometry optimizations and frequency calculations were carried out by using density functional theory (DFT)/B3LYP functional with the 6- 311++G (d, p) basis set. To define water phase behaviors, calculations were renewed by using universal SMD solvation model for both molecules. Structural and thermodynamic parameters, FT-IR analysis, Mulliken population analysis (MPA), frontier molecular orbital (FMO) analysis, natural bond orbital (NBO) analysis, and electrostatic surface properties were investigated in detail. Quantum chemical reactivity identifiers were calculated separately for both vacuum and water environment in order to evaluate the bioactivity tendency of both mentioned compounds. When the bioactivity of VLB and 1H-VLB molecules were compared based on quantum chemical reactivity identifiers, it was observed that the VLB molecule was more active. Moreover, druglikeness properties of studied molecules were predicted by means of Molinspiration cheminformatics software. Molecular lipophilicity potential (MLP)