NDLI: Competition between counterions and active protein sites to bind bisquaternary ammonium groups. A combined mass spectrometry and quantum chemistry model study

Content Provider	Springer Nature Link
Author	Pashynska, V. Boryak, O. Kosevich, M. V. Stepanian, S. Adamowicz, L.
Copyright Year	2010
Abstract	A model study of the interaction between biologically active bisquaternary ammonium salts and their molecular targets in living systems is urgently needed to elucidate the molecular mechanisms involved in the interactions between these compounds. To address this need a combined experimental-computational study of the interaction of two tetramethylammonium cations (modeling two quaternary groups) with the chlorine anion and with the deprotonated 2,5-dihydroxybenzoic acid (modeling a carboxylic group and an aromatic ring of side radicals of proteins) has been performed. Fast atom bombardment mass spectrometry method and DFT/B3LYP/6-31++G and MP2/6-31++G calculations have been employed in the study. Stable noncovalent complexes with different ratios of the tetramethylammonium cations and chlorine anions or deprotonated 2,5-dihydroxybenzoic acid anions were registered in the mass spectra of tetramethylammonium chloride and 2,5-dihydroxybenzoic acid mixture. This finding shows that the organic and inorganic anions compete to bind tetramethylammonium in the studied system. The theoretically determined stabilities of the noncovalent complexes were compared with the relative stabilities evaluated from the mass spectrometric measurements. The results of the study allow us to elucidate the competing interactions that exist between quaternary groups with inorganic counterions or with active groups of molecular protein targets.
Starting Page	287
Ending Page	296
Page Count	10
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	58
Issue Number	3
e-ISSN	14346079
Language	English
Publisher	Springer-Verlag
Publisher Date	2010-05-12
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Nonlinear Dynamics Spectroscopy/Spectrometry Quantum Information Technology, Spintronics Quantum Physics Physical Chemistry Atomic, Molecular, Optical and Plasma Physics
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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