Vibrational spectroscopic studies and molecular docking study of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62157124%3A16370%2F15%3A43873814" target="_blank" >RIV/62157124:16370/15:43873814 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.saa.2015.04.104" target="_blank" >http://dx.doi.org/10.1016/j.saa.2015.04.104</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2015.04.104" target="_blank" >10.1016/j.saa.2015.04.104</a>

Result language
angličtina
Original language name
Vibrational spectroscopic studies and molecular docking study of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid
Original language description
FT-IR and FT-Raman spectra of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid were recorded and obtained and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The geometrical parameters (SDD) of the title compound are in agreement with that of similar derivatives. Stability of the molecule arising from the hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. From the natural and Mulliken charges, it canbe concluded that electrophilic substitution of the quinoline scaffold is more preferred than nucleophilic substitution. From the MEP map it is evident that the negative regions are mainly localized over the carbonyl group and are possible sites for electrophilic attack. The title compound forms a stable complex with PknB as is evident from the binding affinity values and the molecular docking study suggests that the compound might exhibit inhibitory activity against PknB.
Czech name
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Czech description
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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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Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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
150
Issue of the periodical within the volume
November
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
190-199
UT code for WoS article
000361774900025
EID of the result in the Scopus database
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