Concentration dependent SERS, DFT and molecular docking studies of a ureido derivative with antitubercular properties
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F21%3A10434478" target="_blank" >RIV/00216208:11160/21:10434478 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=gc5-ctDUba" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=gc5-ctDUba</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2020.119329" target="_blank" >10.1016/j.saa.2020.119329</a>
Alternative languages
Result language
angličtina
Original language name
Concentration dependent SERS, DFT and molecular docking studies of a ureido derivative with antitubercular properties
Original language description
Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced Raman scattering (SERS) of antimycobactetial 4-[3-(4-acetylphenyl)ureido]-2-hydroxybenzoic acid (AUHB) have been studied on different silver sols. For Raman and SERS wavenumbers, very large changes are observed. Observed variations in the modes of ring may be due to surface pi-electron interactions and presence of this indicated that poly substituted ring is more inclined than para substituted phenyl ring and assumes a inclined position for concentration 10(-3) M. Changes in orientation are seen in SERS spectra depending on concentration. In order to find electron-rich and poor sites of AUHB, molecular electrostatic potential was also constructed. The molecular docking results show that binding affinity and interactions with the receptor DprEl may be supporting evidence for further studies in design further AUHB pharmaceutical applications. Based on antitubercular activity of 4-aminosalicylic acid (PAS) and urea derivatives we designed, synthesized and investigated mutual PAS-urea derivatives as potential antimycobacterial agents.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
30104 - Pharmacology and pharmacy
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2021
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
249
Issue of the periodical within the volume
March
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
119329
UT code for WoS article
000609022700005
EID of the result in the Scopus database
2-s2.0-85099210997