Structural Parameters of the Interaction between Ciprofloxacin and Human Topoisomerase-II beta Enzyme: Toward New F-19 NMR Chemical Shift Probes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F22%3A50019832" target="_blank" >RIV/62690094:18470/22:50019832 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mdpi.com/2312-7481/8/12/181" target="_blank" >https://www.mdpi.com/2312-7481/8/12/181</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/magnetochemistry8120181" target="_blank" >10.3390/magnetochemistry8120181</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural Parameters of the Interaction between Ciprofloxacin and Human Topoisomerase-II beta Enzyme: Toward New F-19 NMR Chemical Shift Probes

Popis výsledku v původním jazyce

New tools for cancer diagnosis are being studied since early diagnosis can be crucial for a successful treatment. In this context, the use of NMR probes constitutes an efficient method of diagnosis. In this study, we investigated the use of ciprofloxacin to indirectly label the overexpression of topoisomerase-II enzymes by changes in 19F NMR chemical shifts of ciprofloxacin. Increased topoisomerase-II expression has been associated with cancer occurrence, mainly with aggressive forms of breast cancer, thus constituting a promising molecular target for new tumor cell identifiers. Using DFT calculations, we performed a spectroscopy analysis of ciprofloxacin in different chemical environments and evaluated the solvent and enzymatic effects. Our results show that ciprofloxacin forms a stable complex with the enzyme, and the main intermolecular interactions between ciprofloxacin and human topoisomerase-IIβ are hydrogen bonds, followed by π-π stacking and electrostatic interactions. Additionally, a shift of 6.04 ppm occurs in the 19F NMR signal when ciprofloxacin interacts with the human topoisomerase-IIβ enzyme, and this parameter may be an indirect marker indicating the overexpression of these enzymes in the body. © 2022 by the authors.

Název v anglickém jazyce

Structural Parameters of the Interaction between Ciprofloxacin and Human Topoisomerase-II beta Enzyme: Toward New F-19 NMR Chemical Shift Probes

Popis výsledku anglicky

New tools for cancer diagnosis are being studied since early diagnosis can be crucial for a successful treatment. In this context, the use of NMR probes constitutes an efficient method of diagnosis. In this study, we investigated the use of ciprofloxacin to indirectly label the overexpression of topoisomerase-II enzymes by changes in 19F NMR chemical shifts of ciprofloxacin. Increased topoisomerase-II expression has been associated with cancer occurrence, mainly with aggressive forms of breast cancer, thus constituting a promising molecular target for new tumor cell identifiers. Using DFT calculations, we performed a spectroscopy analysis of ciprofloxacin in different chemical environments and evaluated the solvent and enzymatic effects. Our results show that ciprofloxacin forms a stable complex with the enzyme, and the main intermolecular interactions between ciprofloxacin and human topoisomerase-IIβ are hydrogen bonds, followed by π-π stacking and electrostatic interactions. Additionally, a shift of 6.04 ppm occurs in the 19F NMR signal when ciprofloxacin interacts with the human topoisomerase-IIβ enzyme, and this parameter may be an indirect marker indicating the overexpression of these enzymes in the body. © 2022 by the authors.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear 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

Magnetochemistry

ISSN

2312-7481

e-ISSN

2312-7481

Svazek periodika

8

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

15

Strana od-do

"Article number: 181"

Kód UT WoS článku

000902727700001

EID výsledku v databázi Scopus

2-s2.0-85144846149