Noncovalent complexes of tetramethylammonium with chlorine anion and 2,5-dihydroxybenzoic acid as models of the interaction of quaternary ammonium biologically active compounds with their molecular targets: A theoretical study

Vlada Pashynska, Marina Kosevich, Stepan Stepanian, Ludwik Adamowicz

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

A theoretical study of the interaction of tetramethylammonium cation with chlorine anion and 2,5-dihydroxybenzoic acid modeling a carboxylic group and an aromatic ring of side radicals of proteins has been performed by the DFT/B3LYP/6-31++G** and MP2/6-31++G** theoretical methods. To evaluate how the solvation affects the interaction, the Polarizable Continuum Models method has been employed. The calculated interaction energies of the noncovalent complexes were compared with the experimental data describing the stability of some noncovalent complexes of a dication of bisquaternary ammonium salt decamethoximun with Cl- and 2,5-dihydroxybenzoic acid obtained with the mass-spectrometric technique.

Original languageEnglish (US)
Pages (from-to)55-62
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume815
Issue number1-3
DOIs
StatePublished - Aug 1 2007

Keywords

  • 2,5-Dihydroxybenzoic acid
  • Ab initio
  • Bisquaternary ammonium agent decamethoxinum
  • Chlorine anion
  • DFT/B3LYP/6-31++G
  • MP2/6-31++G
  • Mass spectrometry
  • Noncovalent complexes
  • Tetramethylammonium

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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