Syrovaya, AnnaChalenko, NataliaTishakova, TatyanaKozub, SvitlanaLevashova, Olga2017-11-132017-11-132017Investigation 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.https://repo.knmu.edu.ua/handle/123456789/18132Nimesulide 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.ennimesulidespatial structurequantum-chemical propertiesArticle