NDLI: $^{1}$H nmr study of heteroassociation of caffeine with acridine orange in aqueous solution

Content Provider	Springer Nature Link
Author	Veselkov, D. A. Sigaev, V. A. Vysotskii, S. A. Dvmant, L. N. Davies, D. B. Veselkov, A. N.
Copyright Year	2000
Abstract	The molecular mechanism of the action of caffeine (CAF) as a complexing interceptor of aromatic ligands intercalated in DNA is considered using a typical intercalant — acridine orange (AO) dye. Hetero-association of CAF and AO was investigated by one- and two-dimensional H NMR spectroscopy (500 MHz). The concentration (at 298 and 308 K) and temperature dependences of the proton chemical shifts of molecules in aqueous solution were measured. The equilibrium constants of the CAF-AO hetero-association reactions at different temperatures and the limiting chemical shifts of the protons of the aromatic ligands of the associates were determined. The most plausible structure of the 1:1 CAF-AO helerocomplex in aqueous solution is suggested based on the calculated values of the induced proton chemical shifts of the molecules and the quantum mechanical screening curves for CAF and AO. The thermodynamic parameters of CAF-AO helerocomplex formation art calculated. The structural and thermodynamic analyses indicate that dispersion forces and hydrophobic interactions play a significant role in heterocomplex formation in aqueous salt solution. The relative contents of different types of associate in a mixed solution containing CAF and AO are estimated. The equilibrium of CAF-AO heteroassociates in solution is characterized in relation to temperature. Heteroassociation of CAF and AO molecules leads to decreased effective concentration of intercalant in solution and hence to decreased mutagenic activity of the dye.
Starting Page	72
Ending Page	80
Page Count	9
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	41
Issue Number	1
e-ISSN	15738779
Language	English
Publisher	Springer US
Publisher Date	2000-01-01
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Inorganic Chemistry Physical Chemistry Atoms, Molecules, Clusters and Plasmas Atomic and Molecular Structure and Spectra Solid State Physics and Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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