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.
Russian Journal of Applied Chemistry – Springer Journals
Published: Nov 19, 2009
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