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https://scidar.kg.ac.rs/handle/123456789/8455
Назив: | Structural characterization of kaempferol: A spectroscopic and computational study |
Аутори: | Milenkovic, Dejan Dimitrić Marković J. Dimic, Dusan Jeremić N. Amic D. Stanojević-Pirković M. Marković, Zoran |
Датум издавања: | 2019 |
Сажетак: | © 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. |
URI: | https://scidar.kg.ac.rs/handle/123456789/8455 |
Тип: | article |
DOI: | 10.20450/mjcce.2019.1333 |
ISSN: | 1857-5552 |
SCOPUS: | 2-s2.0-85070501992 |
Налази се у колекцијама: | Institute for Information Technologies, Kragujevac |
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10.20450-mjcce.2019.1333.pdf | 902.59 kB | Adobe PDF | Погледајте |
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