Exploring the adsorption of 5-fluricil anticancer drug over the Zn12S12 nanostructure as a drug delivery system: DFT study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11140%2F25%3A10498654" target="_blank" >RIV/00216208:11140/25:10498654 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=bHuZT6kgH" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=bHuZT6kgH</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cjph.2025.01.034" target="_blank" >10.1016/j.cjph.2025.01.034</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Exploring the adsorption of 5-fluricil anticancer drug over the Zn12S12 nanostructure as a drug delivery system: DFT study

Popis výsledku v původním jazyce

Applying density functional theory (DFT), the potential of zinc sulfide (Zn12S12) nanocage for delivery of 5-fluorouracil (5FU) is explored. Two stable adsorption modes are predicted for 5FU on Zn12S12. The basis set superposition error (BSSE) corrected adsorption energies of 5FU on a Zn12S12 are-14.70 and-13.50 kcal/mol for adsorption configuration-1 and 2, respectively. The results, on the other hand, show that up to 6 drug molecules can be attached on the surface of the Zn12S12 nanocage simultaneously, with-11.10 kcal/mol energy per 5FU molecule. Because of the moderate adsorption energies and charge-transfer values, the 5FU can be simply separated from the surface at ambient temperature. The 5FU may be easily protonated in the target cancerous tissues, which assists to release of the drug from nanocage. The 5FU adsorption energies decrease when solvent effect is applied. Results of this study validated the capability of pure Zn12S12 for delivery of multiple 5FU molecules.

Název v anglickém jazyce

Exploring the adsorption of 5-fluricil anticancer drug over the Zn12S12 nanostructure as a drug delivery system: DFT study

Popis výsledku anglicky

Applying density functional theory (DFT), the potential of zinc sulfide (Zn12S12) nanocage for delivery of 5-fluorouracil (5FU) is explored. Two stable adsorption modes are predicted for 5FU on Zn12S12. The basis set superposition error (BSSE) corrected adsorption energies of 5FU on a Zn12S12 are-14.70 and-13.50 kcal/mol for adsorption configuration-1 and 2, respectively. The results, on the other hand, show that up to 6 drug molecules can be attached on the surface of the Zn12S12 nanocage simultaneously, with-11.10 kcal/mol energy per 5FU molecule. Because of the moderate adsorption energies and charge-transfer values, the 5FU can be simply separated from the surface at ambient temperature. The 5FU may be easily protonated in the target cancerous tissues, which assists to release of the drug from nanocage. The 5FU adsorption energies decrease when solvent effect is applied. Results of this study validated the capability of pure Zn12S12 for delivery of multiple 5FU molecules.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30204 - Oncology

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Zhōngguó Wùlǐ Xuékān

ISSN

0577-9073

e-ISSN

2309-9097

Svazek periodika

96

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

CN - Čínská lidová republika

Počet stran výsledku

9

Strana od-do

219-227

Kód UT WoS článku

001499737000001

EID výsledku v databázi Scopus

2-s2.0-105005598093