|
|||||
|
|
Quantum-chemical parameters of 2-substituted 5-nitrofuran derivatives |
|
| Authors: | A N Gafarov A I Nugmanov |
| Institution: | (1) Department of Medicinal Chemistry, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Bydgoszcz, Poland;(2) Department of Biopharmaceutics and Pharmacodynamics, Medical University of Gdańsk, Al. Gen. J. Hallera 107, 80-416 Gdańsk, Poland;(3) POLPHARMA SA Pharmaceutical Works, Starogard Gdański, Poland;(4) Department of Biopharmacy, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Bydgoszcz, Poland; |
| Abstract: | Quantum-chemical parameters of molecules of 2-substituted 5-nitrofuran derivatives were calculated using the GAMESS software package and their correlation with the antibacterial activity of the compounds was analyzed. Regression analysis technique was employed to find linear relationships between the logarithm of the average inhibiting concentration of 5-nitrofuran derivatives and the quantum-chemical parameters. The largest correlation coefficient (0.932) was found for the dependence of the antibacterial activity on the amount of charge on the nitrogen atom of the nitro group. The results obtained are in agreement with modern concepts about the nature of the antibacterial activity of 2-substituted 5-nitrofuran derivatives. |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |