http://hdl.handle.net/20.500.12128/18513
Tytuł: | Spectroscopic investigations, computational analysis and molecular docking to SAR-Cov-2 targets studies of 5,8-quinolinedione attached to betulin derivatives |
Autor: | Kadela-Tomanek, Monika Jastrzębska, Maria Marciniec, Krzysztof Bębenek, Ewa Chrobak, Elwira Boryczka, Stanisław |
Słowa kluczowe: | 5,8-quinolinedione; betulin; spectroscopic analysis; molecular docking; SARS-Cov-2 |
Data wydania: | 2021 |
Źródło: | "Crystals" (2021), iss. 1, art. no. 76, s. 1-22 |
Abstrakt: | The 5,8-quinolinedione-betulin hybrids were investigated using spectroscopic methods as well as a variety of quantum chemical calculations in order to characterize their molecular structure. We used FT-IR and NMR spectroscopy supplemented by the density functional theory (DFT) calculations, molecular electrostatic potential (MEP) and molecular orbital (HOMO, LUMO) analyses. The experimental and calculated FT-IR spectra showed a good correlation for all compounds. Analysis of carbonyl band showed that the compounds are the 7-mono substituted. The calculated 1H NMR and 13C NMR spectra of hybrids reproduced well the experimental ones. Identification of C-6 and C-7 carbon atoms of 5,8-quinolinedione revealed the position of betulin moiety at the C-7 of 5,8-quinolinedione. Molecular electrostatic potential maps of hybrids allowed to recognize the electrophilic and nucleophilic regions within the molecules. The molecular docking study was used to examine the interaction between the 5,8-quinolinedione-betulin hybrids and the SARS-CoV-2 protein, like: Mpro and PLpro. The obtained results showed that compounds with the highest Dock Score are good anti-SARS-CoV-2 potential drug candidates. |
URI: | http://hdl.handle.net/20.500.12128/18513 |
DOI: | 10.3390/cryst11010076 |
ISSN: | 2073-4352 |
Pojawia się w kolekcji: | Artykuły (WNŚiT) |
Plik | Opis | Rozmiar | Format | |
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Jastrzebska_spectroscopic_invastigations_comutational.pdf | 8,44 MB | Adobe PDF | Przejrzyj / Otwórz |
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