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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

FR - Farmakologie a lékárnická chemie

OECD FORD obor

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Projekt

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Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Spectrochimica acta part A-molecular and biomolecular spectroscopy

ISSN

1386-1425

e-ISSN

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Svazek periodika

150

Číslo periodika v rámci svazku

November

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

190-199

Kód UT WoS článku

000361774900025

EID výsledku v databázi Scopus

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