Кафедра медичної та біоорганічної хімії
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Item Investigation of quantum-chemical properties of indomethacin(2017) Syrovaya, Anna; Kozub, Svitlana; Tishakova, Tatyana; Levashova, Olga; Chalenko, NataliaThe 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.Item Investigation of quantum-chemical properties of nimesulide(Danish Scientific Journal (DSJ), 2017) Syrovaya, Anna; Chalenko, Natalia; Tishakova, Tatyana; Kozub, Svitlana; Levashova, OlgaNimesulide 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.Item Investigation of quantum-chemical properties of piroxicam(2016) Chekman, Ivan; Syrovaya, Anna; Levashova, Olga; Chalenko, Nataliapiroxicam is a nonsteroidal anti-inflammatory drug that is commonly used in medical practice. We have studied the quantum-chemical properties of piroxicam, which are vital for understanding of mechanisms of biological and pharmacological activity at a molecular level. The geometry optimization for piroxicam molecule was performed by PM3 method, Polak-Ribiere algorithm. We have determined the distance between atoms, total charge density, characteristics of molecular orbitals (HOMO, LUMO) of piroxicam molecule. Established quantum-chemical properties of piroxicam molecule are the basis of molecular mechanisms of its anti-inflammatory and analgesic action.Item Investigation of quantum-chemical properties of paracetamol(Iaipur, India, 2015) Syrovaya, Anna; Levashova, Olga; Andreeva, SvetlanaParacetamol is a widely used drug in medical practice. We have studied the quantum-chemical properties of paracetamol,which are vital for understanding of mechanisms of biological and pharmacological activity at a molecular level. The geometry optimization for paracetamol molecule was performed by PM3 method, PolakRibiere algorithm. We have determined the distance between atoms, total charge density, characteristics of molecular orbitals (HOMO, LUMO) of paracetamol molecule.