Structural characterization of kaempferol: a spectroscopic and computational study

Authors

  • Dejan Milenković Bioengineering Research and Development Center, 34000 Kragujevac http://orcid.org/0000-0001-7083-2257
  • Jasmina M Dimitrić Marković Faculty of Physical Chemistry, University of Belgrade, 12-16 Studentski trg, 11000 Belgrade
  • Dušan Dimić Faculty of Physical Chemistry, University of Belgrade, 12-16 Studentski trg, 11000 Belgrade
  • Svetlana Jeremić Department of Chemical-Technological Sciences, State University of Novi Pazar, Vuka Karadžića bb, 36300 Novi Pazar
  • Dragan Amić Faculty of Agriculture, Josip Juraj Strossmayer University of Osijek, Kralja Petra Svačića 1D, 31000 Osijek
  • Marijana Stanojević Pirković Faculty of Medical Sciences University of Kragujevac, Svetozara Markovića 69, 34000 Kragujevac
  • Zoran S Marković Department of Chemical-Technological Sciences, State University of Novi Pazar, Vuka Karadžića bb, 36300 Novi Pazar

DOI:

https://doi.org/10.20450/mjcce.2019.1333

Keywords:

kaempferol, density functional theory, spectroscopic characterization, molecular docking

Abstract

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 spectroscopic 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 Raman 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 determined 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 docking analysis was carried out in order to identify the potency of inhibition of the title molecule against human procalcitonin. The inhibition activity was obtained for 10 conformations of ligand inside the protein.

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Published

2019-05-20

How to Cite

Milenković, D., Dimitrić Marković, J. M., Dimić, D., Jeremić, S., Amić, D., Stanojević Pirković, M., & Marković, Z. S. (2019). Structural characterization of kaempferol: a spectroscopic and computational study. Macedonian Journal of Chemistry and Chemical Engineering, 38(1), 49–62. https://doi.org/10.20450/mjcce.2019.1333

Issue

Vol. 38 No. 1 (2019)

Section

Structural Chemistry

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