Please use this identifier to cite or link to this item:
http://repo.knmu.edu.ua/handle/123456789/18132| Title: | Investigation of quantum-chemical properties of nimesulide |
| Authors: | Syrovaya, Anna Chalenko, Natalia Tishakova, Tatyana Kozub, Svitlana Levashova, Olga |
| 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. |
| URI: | https://repo.knmu.edu.ua/handle/123456789/18132 |
| Appears in Collections: | Наукові праці. Кафедра медичної та біоорганічної хімії |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Нимесулид_ст.pdf | 595,16 kB | Adobe PDF |  View/Open |
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