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Title: Structural characterization of kaempferol: A spectroscopic and computational study
Authors: Milenkovic, Dejan
Dimitrić Marković J.
Dimic, Dusan
Jeremić N.
Amic D.
Stanojević-Pirković M.
Marković, Zoran
Journal: Macedonian Journal of Chemistry and Chemical Engineering
Issue Date: 1-Jan-2019
Abstract: © 2019 Macedonian Journal of Chemistry and Chemical Engineering. Calculations based on the density functional theory, with the B3LYP functional and the 6-311++G(d,p) basis set, were performed with the aim of confirming the molecular structure and spectro-scopic characteristics of kaempferol, a naturally occurring flavonoid molecule. The electronic structure of kaempferol was examined using NBO analysis. The assigning of the experimentally obtained IR and Ra-man spectra was performed after the best-fit-based comparison with theoretical spectra. The 13C and 1H NMR experimental spectra were related to the theoretically obtained values of the chemical shifts deter-mined by the GIAO method. The correlation coefficient and the average absolute error values proved B3LYP-D3 to be an adequate method in describing the NMR parameters of kaempferol. Molecular dock-ing analysis was carried out in order to identify the potency of inhibition of the title molecule against hu-man procalcitonin. The inhibition activity was obtained for 10 conformations of ligand inside the protein.
Type: Article
DOI: 10.20450/mjcce.2019.1333
ISSN: 18575552
SCOPUS: 85070501992
Appears in Collections:Institute for Information Technologies, Kragujevac
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