Structural characterization of kaempferol: A spectroscopic and computational study

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 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.