Concentration dependent SERS profile of p-tolyl 2-acetamido-3-(4-fluoro-phenyl)propanoate (AFP) in silver colloidal nanohydrosols: Experimental and DFT investigations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F23%3A10472134" target="_blank" >RIV/00216208:11160/23:10472134 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=IOHMvO1_Nv" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=IOHMvO1_Nv</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2023.135998" target="_blank" >10.1016/j.molstruc.2023.135998</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Concentration dependent SERS profile of p-tolyl 2-acetamido-3-(4-fluoro-phenyl)propanoate (AFP) in silver colloidal nanohydrosols: Experimental and DFT investigations

Popis výsledku v původním jazyce

Based on Density Functional Theory (DFT) calculations and the Surface Enhanced Raman Scattering (SERS) technique, the adsorption properties of p-tolyl 2-acetamido-3-(4-fluorophenyl)propanoate (AFP) on silver surface were examined. The title compound, AFP showed balanced inhibition of acetyl- and butyrylcholinesterase along with mild cytotoxicity of HepG2 cells according to the previous study. After adsorption on silver surface, the structural properties of AFP exhibit a small modification, indicating an interaction between the AFP and Ag6 cluster. Experimental research on AFP and SERS spectra at various concentrations was conducted. Raman frequencies for AFP and AFP adsorbed on silver were computed. FMOs for AFP and AFP adsorbed on the silver surface were conducted. After AFP was adsorbed on the silver, the energy gap was dramatically lowered. The greater bioactivity of AFP is caused by the lowering energy gap, which denotes the electron delocalization. According to SERS spectrum analysis, AFP was adsorbed on silver with a tilted orientation. As a result, the current study has been used as a model system to comprehend how silver nanoprticles (NP) interact with AFP. Silver nanoparticles are successfully used for the treatment of different diseases alone or in association with other active components and the incorporation of AFP with silver nanocolloids will act as a nanodrug delivery system.

Název v anglickém jazyce

Concentration dependent SERS profile of p-tolyl 2-acetamido-3-(4-fluoro-phenyl)propanoate (AFP) in silver colloidal nanohydrosols: Experimental and DFT investigations

Popis výsledku anglicky

Based on Density Functional Theory (DFT) calculations and the Surface Enhanced Raman Scattering (SERS) technique, the adsorption properties of p-tolyl 2-acetamido-3-(4-fluorophenyl)propanoate (AFP) on silver surface were examined. The title compound, AFP showed balanced inhibition of acetyl- and butyrylcholinesterase along with mild cytotoxicity of HepG2 cells according to the previous study. After adsorption on silver surface, the structural properties of AFP exhibit a small modification, indicating an interaction between the AFP and Ag6 cluster. Experimental research on AFP and SERS spectra at various concentrations was conducted. Raman frequencies for AFP and AFP adsorbed on silver were computed. FMOs for AFP and AFP adsorbed on the silver surface were conducted. After AFP was adsorbed on the silver, the energy gap was dramatically lowered. The greater bioactivity of AFP is caused by the lowering energy gap, which denotes the electron delocalization. According to SERS spectrum analysis, AFP was adsorbed on silver with a tilted orientation. As a result, the current study has been used as a model system to comprehend how silver nanoprticles (NP) interact with AFP. Silver nanoparticles are successfully used for the treatment of different diseases alone or in association with other active components and the incorporation of AFP with silver nanocolloids will act as a nanodrug delivery system.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30104 - Pharmacology and pharmacy

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

1872-8014

Svazek periodika

1290

Číslo periodika v rámci svazku

October

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

135998

Kód UT WoS článku

001024945200001

EID výsledku v databázi Scopus

2-s2.0-85161653835