Vibrational spectroscopic and molecular docking study of (2E)-N-(4-chloro-2-oxo-1,2-dihydroquinolin-3-yl)-3-phenylprop-2-enamide
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62157124%3A16370%2F15%3A43873795" target="_blank" >RIV/62157124:16370/15:43873795 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.saa.2015.06.083" target="_blank" >http://dx.doi.org/10.1016/j.saa.2015.06.083</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2015.06.083" target="_blank" >10.1016/j.saa.2015.06.083</a>
Alternative languages
Result language
angličtina
Original language name
Vibrational spectroscopic and molecular docking study of (2E)-N-(4-chloro-2-oxo-1,2-dihydroquinolin-3-yl)-3-phenylprop-2-enamide
Original language description
FT-IR and FT-Raman spectra of (2E)-N-(4-chloro-2-oxo-1,2-dihydroquinolin-3-yl)-3-phenylprop-2-enamide were recorded and analyzed experimentally and theoretically. The synthesis, H-1 NMR and PES scan results are also discussed. Nonlinear optical behaviorof the examined molecule was investigated by the determination of first hyperpolarizability. The calculated HOMO and LUMO energies show the chemical activity of the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. From the MEP it is evident that the negative charge covers the carbonyl group and the positive region is over the NH group. The calculated geometrical parameters (SDD) are in agreement with that of similar derivatives. Molecular docking simulations against targets from Mycobacterium tuberculosis are reported and the results suggest that the compound might exhibit inhibitory activity against PknB.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
FR - Pharmacology and apothecary chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Spectrochimica acta part A-molecular and biomolecular spectroscopy
ISSN
1386-1425
e-ISSN
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Volume of the periodical
151
Issue of the periodical within the volume
December
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
335-349
UT code for WoS article
000361861300043
EID of the result in the Scopus database
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