Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F21%3A10434477" target="_blank" >RIV/00216208:11160/21:10434477 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=-d37ughKPx" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=-d37ughKPx</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2021.115582" target="_blank" >10.1016/j.molliq.2021.115582</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

Popis výsledku v původním jazyce

Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of antimicrobial bioactive (Z)-2-[5(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]acetic acid (BPTA) have been studied on different silver sols. Very large changes are observed for Raman and SERS bands. Observed variations in the ring modes may be due to surface p-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 receptorsmay be supporting evidence for further studies in design further BPTA pharmaceutical applications. Reactivity properties are obtained from DFT and MD simulations. The quantum-mechanical level of theory has been applied to obtain information about the MEP and ALIE surfaces. These calculations give sensitivity of BPTA towards autoxidation mechanism. An influence of water has been studied computationally, via the MD simulations and RDF analysis. This level of theory was also used to identify possible excipient substance for this molecule.

Název v anglickém jazyce

Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

Popis výsledku anglicky

Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of antimicrobial bioactive (Z)-2-[5(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]acetic acid (BPTA) have been studied on different silver sols. Very large changes are observed for Raman and SERS bands. Observed variations in the ring modes may be due to surface p-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 receptorsmay be supporting evidence for further studies in design further BPTA pharmaceutical applications. Reactivity properties are obtained from DFT and MD simulations. The quantum-mechanical level of theory has been applied to obtain information about the MEP and ALIE surfaces. These calculations give sensitivity of BPTA towards autoxidation mechanism. An influence of water has been studied computationally, via the MD simulations and RDF analysis. This level of theory was also used to identify possible excipient substance for this molecule.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30104 - Pharmacology and pharmacy

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Svazek periodika

329

Číslo periodika v rámci svazku

May

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

115582

Kód UT WoS článku

000636646200075

EID výsledku v databázi Scopus

2-s2.0-85100783495