DFT, SERS-concentration and solvent dependent and docking studies of a bioactive benzenesulfonamide derivative
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F21%3A10434479" target="_blank" >RIV/00216208:11160/21:10434479 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=8deNwL_1Hi" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=8deNwL_1Hi</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2020.129680" target="_blank" >10.1016/j.molstruc.2020.129680</a>
Alternative languages
Result language
angličtina
Original language name
DFT, SERS-concentration and solvent dependent and docking studies of a bioactive benzenesulfonamide derivative
Original language description
Spectroscopic analysis, DFT studies and surface enhanced Raman scattering (SERS) of antimicrobial bioactive 4-[(5-tert-butyl)2-hydroxybenzylidene]amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (THPB) have been studied on different silver sols. Intensity and hence enhancement variations are observed for Raman and SERS bands. Observed changes in the ring modes may be due to surface pi-electron interactions and presence of this indicated that molecule is inclined with respect to the metal surface. Changes in orientation are seen in SERS spectra depending on concentration. The molecular docking results show that binding affinity and interactions with the receptors may be supporting evidence for further studies in design further THPB pharmaceutical applications. Reactivity properties are obtained from DFT analysis.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
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
Journal of Molecular Structure
ISSN
0022-2860
e-ISSN
—
Volume of the periodical
1228
Issue of the periodical within the volume
March
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
13
Pages from-to
129680
UT code for WoS article
000608842900001
EID of the result in the Scopus database
2-s2.0-85097711105