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Title: Investigation of quantum-chemical properties of nimesulide
Authors: Syrovaya, Anna Olegovna
Chalenko, Natalya Nikolaevna
Tishakova, Tatyana Stanislavovna
Kozub, Svetlana Nikolaevna
Levashova, Olga Leonidovna
Keywords: Nimesulide,
spatial structure,
quantum-chemical properties.
Issue Date: 2017
Publisher: Danish Scientific Journal (DSJ)
Citation: Investigation of quantum-chemical properties of nimesulide / A. Syrovaya, N. Chalenko, T. Tishakova, S. Kozub, O. Levashova // Danish Scientific Journal. – 2017. – N 5. – P. 12–17.
Abstract: 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.
Appears in Collections:Наукові праці. Кафедра медичної та біоорганічної хімії

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