Multiscale Modeling Unravels the Influence of Biomembranes on the Photochemical Properties of Embedded Anti-Oxidative Polyphenolic and Phenanthroline Chelating Dyes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F22%3A73618685" target="_blank" >RIV/61989592:15640/22:73618685 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jpcb.2c07072" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcb.2c07072</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcb.2c07072" target="_blank" >10.1021/acs.jpcb.2c07072</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Multiscale Modeling Unravels the Influence of Biomembranes on the Photochemical Properties of Embedded Anti-Oxidative Polyphenolic and Phenanthroline Chelating Dyes

Popis výsledku v původním jazyce

The embedding of caffeate methyl ester, the flavonoids luteolin and quercetin, and the o-phenanthroline and neocuproine in a liquid disordered lipid bilayer has been studied through extensive atomistic calculations. The location and the orientation of these bio-active antioxidants are explained and analyzed. While the two phenanthrolines strongly associate with the lipid tail region, the other three compounds are rather found among the head groups. The simulations showcase conformational changes of the flavonoids. Through the use of a hybrid quantum mechanics-molecular mechanics scheme and supported by a profound benchmarking of the electronic excited-state method for these compounds, the influence of the anisotropic environment on the compounds’ optical properties is analyzed. Influences of surrounding water molecules and of the polar parts of the lipids on the transition dipole moments and excited-state dipole moments are weighted with respect to a change in conformation. The current study highlights the importance of the mapping of molecular interactions in model membranes and pinpoints properties, which can be biomedically used to discriminate and detect different lipid environments.

Název v anglickém jazyce

Multiscale Modeling Unravels the Influence of Biomembranes on the Photochemical Properties of Embedded Anti-Oxidative Polyphenolic and Phenanthroline Chelating Dyes

Popis výsledku anglicky

The embedding of caffeate methyl ester, the flavonoids luteolin and quercetin, and the o-phenanthroline and neocuproine in a liquid disordered lipid bilayer has been studied through extensive atomistic calculations. The location and the orientation of these bio-active antioxidants are explained and analyzed. While the two phenanthrolines strongly associate with the lipid tail region, the other three compounds are rather found among the head groups. The simulations showcase conformational changes of the flavonoids. Through the use of a hybrid quantum mechanics-molecular mechanics scheme and supported by a profound benchmarking of the electronic excited-state method for these compounds, the influence of the anisotropic environment on the compounds’ optical properties is analyzed. Influences of surrounding water molecules and of the polar parts of the lipids on the transition dipole moments and excited-state dipole moments are weighted with respect to a change in conformation. The current study highlights the importance of the mapping of molecular interactions in model membranes and pinpoints properties, which can be biomedically used to discriminate and detect different lipid environments.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

21002 - Nano-processes (applications on nano-scale); (biomaterials to be 2.9)

Projekt

<a href="/cs/project/EF16_019%2F0000754" target="_blank" >EF16_019/0000754: Nanotechnologie pro budoucnost</a><br>

Návaznosti

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

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF PHYSICAL CHEMISTRY B

ISSN

1520-6106

e-ISSN

1520-5207

Svazek periodika

127

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

16

Strana od-do

"212 "- 227

Kód UT WoS článku

000905364400001

EID výsledku v databázi Scopus

2-s2.0-85144784179