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Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling

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2009
Authors
Dimitrić Marković, Jasmina M.
Marković, Zoran S.
Veselinović, Dragan S.
Krstić, Jugoslav
Predojević, Simović J.D.
Article (Published version)
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Abstract
Spectroscopic (UV/visible and IR) and theoretical studies were used to assess relevant interaction of fisetin, a tetrahydroxylated flavone molecule, and trivalent aluminium in a wide range of buffered aqueous solutions. The chelation sites, stoichiometry, stability and the dependence of the complexes structures on pH and aluminium/fisetin mole ratios were defined. Obtained results implicated successive formation of two complexes with aluminium(III)-fisetin stoichiometries of 1:1 and 2:1. Considering the fisetin molecular structure, results of vibrational analysis and theoretical calculations, it is possible to implicate 3-hydroxyl-4-carbonyl and 3′4′-dihydroxyl groups as those with the possible chelating power. The equilibrium geometries were optimized in vacuum at the B3LYP/6-31G(d) level of theory, which predict structural modifications between the ligand molecule in free state and in the complex structure. The theoretical model has been validated by both vibrational and electronic s...pectroscopies.

Keywords:
Aluminium(III) / Complex formation / Density functional theory / Electronic spectra / Fisetin / IR spectra / Stability constants / Stoichiometry
Source:
Journal of Inorganic Biochemistry, 2009, 103, 5, 723-730
Publisher:
  • Elsevier Science Inc, New York

DOI: 10.1016/j.jinorgbio.2009.01.005

ISSN: 0162-0134

PubMed: 19217163

WoS: 000265758200008

Scopus: 2-s2.0-64749089227
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/566
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