Binding of Arsenic by Common Functional Groups: An Experimental and Quantum-Mechanical Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F22%3A00556524" target="_blank" >RIV/68081707:_____/22:00556524 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mdpi.com/2076-3417/12/6/3210" target="_blank" >https://www.mdpi.com/2076-3417/12/6/3210</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/app12063210" target="_blank" >10.3390/app12063210</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Binding of Arsenic by Common Functional Groups: An Experimental and Quantum-Mechanical Study

Popis výsledku v původním jazyce

Arsenic is a well-known contaminant present in different environmental compartments and in human organs and tissues. Inorganic As(III) represents one of the most dangerous arsenic forms. Its toxicity is attributed to its great affinity with the thiol groups of proteins. Considering the simultaneous presence in all environmental compartments of other common functional groups, we here present a study aimed at evaluating their contribution to the As(III) complexation. As(III) interactions with four (from di- to hexa-) carboxylic acids, five (from mono- to penta-) amines, and four amino acids were evaluated via experimental methods and, in simplified systems, also by quantum-mechanical calculations. Data were analyzed also with respect to those previously reported for mixed thiol-carboxylic ligands to evaluate the contribution of each functional group (-SH,COOH, andNH2) toward the As(III) complexation. Formation constants of As(III) complex species were experimentally determined, and data were analyzed for each class of ligand. An empirical relationship was reported, taking into account the contribution of each functional group to the complexation process and allowing for a rough estimate of the stability of species in systems where As(III) and thiol, carboxylic, or amino groups are involved. Quantum-mechanical calculations allowed for the evaluation and the characterization of the main chelation reactions of As(III). The potential competitive effects of the investigated groups were evaluated using cysteine, a prototypical species possessing all the functional groups under investigation. Results confirm the higher binding capabilities of the thiol group under different circumstances, but also indicate the concrete possibility of the simultaneous binding of As(III) by the thiol and the carboxylic groups.

Název v anglickém jazyce

Binding of Arsenic by Common Functional Groups: An Experimental and Quantum-Mechanical Study

Popis výsledku anglicky

Arsenic is a well-known contaminant present in different environmental compartments and in human organs and tissues. Inorganic As(III) represents one of the most dangerous arsenic forms. Its toxicity is attributed to its great affinity with the thiol groups of proteins. Considering the simultaneous presence in all environmental compartments of other common functional groups, we here present a study aimed at evaluating their contribution to the As(III) complexation. As(III) interactions with four (from di- to hexa-) carboxylic acids, five (from mono- to penta-) amines, and four amino acids were evaluated via experimental methods and, in simplified systems, also by quantum-mechanical calculations. Data were analyzed also with respect to those previously reported for mixed thiol-carboxylic ligands to evaluate the contribution of each functional group (-SH,COOH, andNH2) toward the As(III) complexation. Formation constants of As(III) complex species were experimentally determined, and data were analyzed for each class of ligand. An empirical relationship was reported, taking into account the contribution of each functional group to the complexation process and allowing for a rough estimate of the stability of species in systems where As(III) and thiol, carboxylic, or amino groups are involved. Quantum-mechanical calculations allowed for the evaluation and the characterization of the main chelation reactions of As(III). The potential competitive effects of the investigated groups were evaluated using cysteine, a prototypical species possessing all the functional groups under investigation. Results confirm the higher binding capabilities of the thiol group under different circumstances, but also indicate the concrete possibility of the simultaneous binding of As(III) by the thiol and the carboxylic groups.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Applied Sciences-Basel

ISSN

2076-3417

e-ISSN

2076-3417

Svazek periodika

12

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

14

Strana od-do

3210

Kód UT WoS článku

000775840500001

EID výsledku v databázi Scopus

2-s2.0-85127445065