Investigation of quantum-chemical properties of nimesulide
| dc.contributor.author | Syrovaya, Anna | |
| dc.contributor.author | Chalenko, Natalia | |
| dc.contributor.author | Tishakova, Tatyana | |
| dc.contributor.author | Kozub, Svitlana | |
| dc.contributor.author | Levashova, Olga | |
| dc.date.accessioned | 2017-11-13T22:07:04Z | |
| dc.date.available | 2017-11-13T22:07:04Z | |
| dc.date.issued | 2017 | |
| dc.description.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. | ru_RU |
| dc.identifier.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. | ru_RU |
| dc.identifier.uri | https://repo.knmu.edu.ua/handle/123456789/18132 | |
| dc.language.iso | en | ru_RU |
| dc.publisher | Danish Scientific Journal (DSJ) | ru_RU |
| dc.subject | nimesulide | ru_RU |
| dc.subject | spatial structure | ru_RU |
| dc.subject | quantum-chemical properties | ru_RU |
| dc.title | Investigation of quantum-chemical properties of nimesulide | ru_RU |
| dc.type | Article | ru_RU |