Browsing by Author "Kandemirli S.G."

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    ETM and ANN study for polysubstituted 2H-pyran-2-ones
    (2013-09-01) Saracoglu M.; Basaran M.A.; Thul P.; Sayiner H.; Kandemirli S.G.; Gupta V.P.; Kandemirli F.
    The structure glutamate pyruvate transaminase (GPT), glutamate oxaloacetate transaminase (GOT), acid phosphatase (ACP), alkaline phosphatase (ALP) and glutamate dehydrogenase (GlDH) activity relationships of 2H-pyran-2-ones polysubstitutes being a new class of hepatoprotective agents have been investigated by means of the Electronic-Topological Method (ETM) and two Statistical Analysis. Molecular fragments specific for active compounds were calculated for 2H-pyran-2-ones polysubstitutes by applying the ETM. QSAR descriptors such as molecular weight, EHOMO, ELUMO, ΔE, chemical potential, softness, electrophilicity index, dipole moment, etc were calculated. In order to examine the relationship between independent and dependent variables, both Partial Least Squares Regression and ANNs are employed to determine the relationship since the data set consists of highly nonlinearity and multicolinearity. It is observed that ANN has surpassed both PLS2 and PLS1 in terms of better modeling and validation. © 2013 Bentham Science Publishers.
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    Theoretical B3LYP study on electronic structure of contrast agent iopamidol
    (2021-01-01) Genç F.; Kandemirli S.G.; Kandemirli F.
    Nonionic low-osmolar contrast agents are thought about safe for intravenous or intra-arterial administration. Iopamidol is one of the contrast agents used for diagnostic clinical computed tomography (CT) protocols last four decades years. The molecular structure of Iopamidol was calculated by the B3LYP density functional model with the LANL2DZ basis set by the Gaussian program. The natural bond orbital analysis in terms of the hybridization of atoms and the electronic structure of the title molecule have been analyzed by using the data obtained from the quantum chemical results. First-order hyperpolarizability (βtot), the dipole moment (µ) and polarizability (α) and anisotropic polarizability (∆α) of the molecule have been reported. HOMO and LUMO energies and parameters related to energies, and dipole moment, polarizability and hyperpolarizability show minor dependences on the solvent polarity. The hardness of Iopamidol decreases with increasing solvent polarity. The stability of the Iopamidol contrast agent with the hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. In addition, thermodynamic properties were obtained in the range of 200–1000 K.