Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00573772" target="_blank" >RIV/61388963:_____/23:00573772 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/23:73619528 RIV/60461373:22340/23:43926167

Výsledek na webu

<a href="https://doi.org/10.1002/cplu.202300219" target="_blank" >https://doi.org/10.1002/cplu.202300219</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cplu.202300219" target="_blank" >10.1002/cplu.202300219</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics

Popis výsledku v původním jazyce

Glutathione (GSH) is a common antioxidant and its biological activity depends on the conformation and protonation state. We used molecular dynamics, Raman and Raman optical activity (ROA) spectroscopies to investigate GSH structural changes in a broad pH range. Factor analysis of the spectra provided protonation constants (2.05, 3.45, 8.62, 9.41) in good agreement with previously published values. Following the analysis, spectra of differently protonated forms were obtained by extrapolation. The complete deprotonation of the thiol group above pH 11 was clearly visible in the spectra, however, many spectral features did not change much with pH. Experimental spectra at various pH values were decomposed into the simulated ones, which allowed us to study the conformer populations and quality of molecular dynamics (MD). According to this combined ROA/MD analysis conformation of the GSH backbone is affected by the pH changes only in a limited way. The combination of ROA with the computations thus has the potential to improve the MD force field and obtain more accurate populations of the conformer species. The methodology can be used for any molecule, but for a more detailed insight better computational techniques are needed in the future.

Název v anglickém jazyce

Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics

Popis výsledku anglicky

Glutathione (GSH) is a common antioxidant and its biological activity depends on the conformation and protonation state. We used molecular dynamics, Raman and Raman optical activity (ROA) spectroscopies to investigate GSH structural changes in a broad pH range. Factor analysis of the spectra provided protonation constants (2.05, 3.45, 8.62, 9.41) in good agreement with previously published values. Following the analysis, spectra of differently protonated forms were obtained by extrapolation. The complete deprotonation of the thiol group above pH 11 was clearly visible in the spectra, however, many spectral features did not change much with pH. Experimental spectra at various pH values were decomposed into the simulated ones, which allowed us to study the conformer populations and quality of molecular dynamics (MD). According to this combined ROA/MD analysis conformation of the GSH backbone is affected by the pH changes only in a limited way. The combination of ROA with the computations thus has the potential to improve the MD force field and obtain more accurate populations of the conformer species. The methodology can be used for any molecule, but for a more detailed insight better computational techniques are needed in the future.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA22-04669S" target="_blank" >GA22-04669S: Zvětšení citlivosti spektroskopie vibrační optické aktivity pro biomolekuly</a><br>

Návaznosti

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

ChemPlusChem

ISSN

2192-6506

e-ISSN

2192-6506

Svazek periodika

88

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

e202300219

Kód UT WoS článku

001019419400001

EID výsledku v databázi Scopus

2-s2.0-85163293512