Investigation of quantum-chemical properties of nimesulide
Date
2017
Authors
Syrovaya, Anna
Chalenko, Natalia
Tishakova, Tatyana
Kozub, Svitlana
Levashova, Olga
Journal Title
Journal ISSN
Volume Title
Publisher
Danish Scientific Journal (DSJ)
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.
Description
Keywords
nimesulide, spatial structure, quantum-chemical properties
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.