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    A comprehensive DFT study on organosilicon-derived fungicide flusilazole and its germanium analogue: A computational approach to Si/ Ge bioisosterism
    (Elsevier, 2023) Serin, Suemeyya
    Bioisosterism, a specific molecular alteration processing, is an effective approach used in agrochemical devel-opment studies as well as in pharmaceutical sciences. Analyzing some parameters such as size, volume, charge, aqueous/lipid solubility, polarizability, degree of hybridization, intra-and intermolecular interactions, which may be caused by bioisosteric changes, by using quantum chemical methods, provides speed and different perspectives to the studies. Towards this end, this study approached the Si/Ge bioisosterism from a computa-tional perspective by performing DFT-based calculations on flusilazole, a widely used fungicide, and its germanium analogue. The reflections of the replacement of silicon with germanium in the structure of flusilazole on the structural parameters, frontier molecular orbital energies, quantum chemical descriptors and electrostatic surface properties were examined. Additionally, FT-IR spectra of the aforementioned molecules were visualized and investigated in detail. Natural bond orbital analyzes were also performed to determine the intermolecular interactions and their corresponding stabilization energies. Besides, 1-octanol/water partition coefficients (log-Pow), the quantitative identifier of lipophilicity, were calculated. It was determined that both molecules could exhibit similar lipophilic character with a difference of 0.09 logarithmic units in logPow value.
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    Insights into solvent effects on molecular properties, physicochemical parameters, and NLO behavior of brinzolamide, a bioactive sulfonamide: A computational study
    (Elsevier, 2022) Serin, Suemeyya; Kaya, Guelsen; Utku, Tugba
    In this study, quantum chemical calculations performed on brinzolamide (BZ), a sulfonamide derivative widely used as an antibacterial and antifungal drug, are presented. The molecular geometry optimizations of BZ were calculated by using both B3LYP functional and HF method with the 6-31G (d, p) basis set via Gaussian software. Since solvent phase behaviors are extremely important especially for drug molecules, calculations were renewed for BZ in ten different solvent environments. Universal solvation model SMD (Solvent Model based on Density) was utilized for solvent phase simulations. Mulliken and natural atomic charges, frontier molecular orbital (FMO) energies, quantum chemical descriptors were studied in detail according to solvent and method variation. In addition, the partition coefficient (logPow) value, which is an important parameter for the activity of the drug candidates, was theoretically estimated according to the relevant formula through the computed values for the water and 1-octanol phases for each methodology. The slightly lipophilic character of the BZ molecule was supported by the obtained values and the molecular lipophilicity potential map prepared by means of Molins-piration Galaxy 3D Structure Generator v2018.01 beta program. In the nonlinear optical (NLO) property anal-ysis, dipole moment (mu tot), mean polarizability (alpha tot), anisotropic polarizability (Delta alpha), and mean first-order hyperpolarizability (beta tot) values of BZ and the solvent effect on these values have been reported. Last, the interaction energies between donor and acceptor orbitals were calculated by the analysis of natural bond or-bitals, and the obtained results were summarized.
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    Quantum Chemical-Based Investigations and Lipophilicity Evaluations on Some Structurally Related Quinazoline Derivatives
    (Univ Federal Mato Grosso Sul, Dept Quimica, 2024) Serin, Suemeyya
    This work was chiefly conceived to explore the substituent effects on thermodynamic, electronic and lipophilic characteristics of some quinazoline derivatives (Q1 -Q4) from theoretical aspects. The variations caused by methyl, ethyl, chlorine and bromine substituents on the same carbon of the aromatic ring were evaluated with a computational approach. In accordance with this purpose, simultaneously, DFT-based calculations were performed for vacuum and two different surroundings (DMSO and water) on methaqualone (Q1), etaqualone (Q2), mecloqualone (Q3), and mebroqualone (Q4) compounds by using the B3LYP functional and 6-311++G (d, p) split valence triple zeta basis set. The computed thermodynamic quantities revealed that the halogen substitution was more preferable. The effect of substituent modification on electrostatic surface features was evaluated visually by molecular electrostatic potential (MEP) mapping technique. To shed light on the chemical reactivity behaviors of the Q1 -Q4, DFT-based reactivity identifiers were computed. Also, the intramolecular interactions affected by substitution were evaluated on the basis of the Natural Bond Orbital (NBO) theory. The NBO results revealed that pi-pi* interactions predominate for each compound. The lipophilic character analyzes of the mentioned compounds were evaluated both numerically and visually. The data of both methods support each other. [GRAPHICS] .
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    Vibrational (FT-IR), electronic (UV-Vis), thermodynamic, and NBO analyses of amide ? imide forms of articaine: a computational perspective on prototropic tautomerism
    (Taylor & Francis Ltd, 2024) Serin, Suemeyya; Ulu, Oznur Dogan
    Herein, the molecular structures of amide <-> imide tautomers of articaine (ART) were computationally investigated at the DFT/B3LYP/6-311++G (d,p) methodology. Experimental FT-IR and UV-Vis characterisation results of ART were compared with the theoretical results of amide (ART-A) and imide (ART-I) forms. Thermodynamic parameters computed for each phase revealed that the amide tautomer of ART was preferred with energy values in the range of 11.9-13.8 kcal/mol. The modification in surface properties as a function of prototropic tautomerism in the ART molecule was studied by electrostatic surface properties (ESP) analysis. Frontier molecular orbital (FMO), natural bond orbital (NBO), and nonlinear optical (NLO) analyses were performed. It is revealed that energy gap values of the ART-I (4.670-4.738 eV) for each phase are slightly higher than those of the corresponding phases in the ART-A (4.515-4.586 eV). Therefore, it can be concluded that the imide form exhibits lower chemical reactivity compared to the amide form. Regarding NLO characteristics, dipole moment (mu(tot)), mean polarisability (alpha(tot)), and mean first-order hyperpolarisability (beta(tot)) values of tautomers have been reported. It was determined that the beta(tot) values computed for ART-A (0.653 x 10(-30) esu) and ART-I (0.710 x 10(-30) esu) were approximately twice the value of the standard urea. [GRAPHICS]