Кафедра медичної та біоорганічної хімії

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    Investigation of quantum-chemical properties of indomethacin
    (2017) Syrovaya, Anna; Kozub, Svitlana; Tishakova, Tatyana; Levashova, Olga; Chalenko, Natalia
    The quantum-chemical properties of indomethacin were determined. These properties are very important for understanding explanation the causes of the manifestation of certain biological effects. The geometry optimization for indomethacin molecule was performed by PM3 method, Polak-Ribiere algorithm. Pharmacological activity of a molecule depends not only on the character and sequence of atoms, but also on their spatial distribution in the molecule, atomic charges, position of the functional groups and active radicals, quantum-chemical properties.
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    Investigation of quantum-chemical properties of nimesulide
    (Danish Scientific Journal (DSJ), 2017) Syrovaya, Anna; Chalenko, Natalia; Tishakova, Tatyana; Kozub, Svitlana; Levashova, Olga
    Nimesulide is a widely used drug in pain and fever treatment. The quantum-chemical study of nimesulide molecule is very important for understanding the mechanisms of its biological and pharmacological activity at a molecular level. The geometry optimization of nimesulide molecule was performed by PM3 method, Polak-Ribiere algorithm. The following quantum-chemical properties were investigated in this work: geometrical struc-ture, atomic charges, high occupied and low unoccupied molecular orbital energies and total charge density of nimesulide molecule.