N-Acetylcysteine versus arsenic poisoning: A mechanistic study of complexation by molecular spectroscopy and density functional theory

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00544797" target="_blank" >RIV/61388963:_____/21:00544797 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.molliq.2021.117168" target="_blank" >https://doi.org/10.1016/j.molliq.2021.117168</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2021.117168" target="_blank" >10.1016/j.molliq.2021.117168</a>

Jazyk výsledku

angličtina

Název v původním jazyce

N-Acetylcysteine versus arsenic poisoning: A mechanistic study of complexation by molecular spectroscopy and density functional theory

Popis výsledku v původním jazyce

Arsenic poisoning is a critical health hazard. Here we investigate the mechanism that enables N-Acetylcysteine (NAC), an antioxidant drug, to act as an antitoxin of arsenic poisoning. Concentration dependent Raman spectral analysis determined the precise molar ratio (3:1) at which a water-soluble complex between NAC and arsenic is formed. Stability and geometry of the complex was inferred by characterizing the synthesized complex using Raman and surface enhanced Raman spectroscopic (SERS) techniques. Density functional theory (DFT) based studies were performed to understand the nature of interaction between NAC and arsenic at molecular level, as well as to elucidate the structural changes taking place during complexation. The combined experimental and theoretical study suggests that a stable complex between NAC and arsenic is formed in three steps. This study highlights the high affinity of NAC towards arsenic and may help to identify the way NAC is expected to protect biomolecules from the toxic effect of arsenic.

Název v anglickém jazyce

N-Acetylcysteine versus arsenic poisoning: A mechanistic study of complexation by molecular spectroscopy and density functional theory

Popis výsledku anglicky

Arsenic poisoning is a critical health hazard. Here we investigate the mechanism that enables N-Acetylcysteine (NAC), an antioxidant drug, to act as an antitoxin of arsenic poisoning. Concentration dependent Raman spectral analysis determined the precise molar ratio (3:1) at which a water-soluble complex between NAC and arsenic is formed. Stability and geometry of the complex was inferred by characterizing the synthesized complex using Raman and surface enhanced Raman spectroscopic (SERS) techniques. Density functional theory (DFT) based studies were performed to understand the nature of interaction between NAC and arsenic at molecular level, as well as to elucidate the structural changes taking place during complexation. The combined experimental and theoretical study suggests that a stable complex between NAC and arsenic is formed in three steps. This study highlights the high affinity of NAC towards arsenic and may help to identify the way NAC is expected to protect biomolecules from the toxic effect of arsenic.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

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

1873-3166

Svazek periodika

340

Číslo periodika v rámci svazku

Oct 15

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

117168

Kód UT WoS článku

000696603300089

EID výsledku v databázi Scopus

2-s2.0-85112291519