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Title: Structural, spectral and NBO analysis of 3-(1-(3-hydroxypropylamino)ethylidene)chroman-2,4-dione
Authors: Avdović, Edina
Milenkovic, Dejan
Dimitrić Marković J.
Vukovic, Nenad
Trifunović, Srećko
Marković, Zoran
Journal: Journal of Molecular Structure
Issue Date: 5-Nov-2017
Abstract: © 2017 Elsevier B.V. The structure of the newly synthesized coumarin derivative, 3-(1-(3-hydroxypropylamino)-ethylidene)-chroman-2,4-dione, was investigated experimentally and theoretically. FTIR, 1H and 13C NMR spectroscopic methods along with the density functional theory calculations, with B3LYP functional (and with empirical dispersion corrections D3BJ) in combination with the 6–311+G(d,p) basis set, are performed in order to characterize the molecular structure and spectroscopic behavior of the investigated coumarin derivative. Molecular docking analysis was carried out in order to identify the potency of inhibition of the title molecule against human C-reactive protein. The inhibition activity was obtained for ten conformations of ligand inside protein.
Type: Article
DOI: 10.1016/j.molstruc.2017.06.094
ISSN: 00222860
SCOPUS: 85021114149
Appears in Collections:Faculty of Science, Kragujevac
Institute for Information Technologies, Kragujevac
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