QUANTUM CHEMICAL STUDY OF DECAMETHOXINUM AND RELATED DICATIONS

  • M. V. Kosevich B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, Kharkov, 310164, Lenin Avenue 47
  • V. A. Pashinskaya B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, Kharkov, 310164, Lenin Avenue 47
  • S. G. Stepanian B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, Kharkov, 310164, Lenin Avenue 47
  • V. S. Shelkovsky B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, Kharkov, 310164, Lenin Avenue 47
  • V. V. Orlov B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy o fSciences of Ukraine, Kharkov, 310164, Lenin Avenue 47
  • Yu. P. Blagoy B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, Kharkov, 310164, Lenin Avenue 47

Abstract

The structural and electronic parameters of the dication of antimicrobial drug decamethoxinum and a set of model ammonium dications with various size of alkyl substituents at quaternary nitrogens were determined by means of AMI quantum mechanical calculations. It is shown that the most favourable conformation of the decamethoxinum dication in the absence of water solvent is an extended one with side substituents in the fraws-position with respect to the central chain and intramolecular solvation of ammonium groups by carboxyl oxygens. The positions of two centers of charge distribution in the decamethoxinum dication are close to the location of quaternary nitrogens while the analysis of the set of model dications revealed a strong dependence of the positions of such centers on type and size of the alkyl substituents. Possible correlations of the molecular parameters and the biological activity of ammonium salts are discussed.

 

KEY WORDS: diquaternary ammonium antimicrobial agents, decamethoxinum, quantum chemical calculations

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Cited
How to Cite
Kosevich, M. V., Pashinskaya, V. A., Stepanian, S. G., Shelkovsky, V. S., Orlov, V. V., & Blagoy, Y. P. (1). QUANTUM CHEMICAL STUDY OF DECAMETHOXINUM AND RELATED DICATIONS. Biophysical Bulletin, 1(3). Retrieved from https://periodicals.karazin.ua/biophysvisnyk/article/view/2706
Issue
Vol. 1 No. 3 (1999): Біофізичний вісник
Section
Molecular biophysics

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