Exploring the adsorption of 5-fluricil anticancer drug over the Zn12S12 nanostructure as a drug delivery system: DFT study
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Exploring the adsorption of 5-fluricil anticancer drug over the Zn12S12 nanostructure as a drug delivery system: DFT study
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
30204 - Oncology
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Zhōngguó Wùlǐ Xuékān
ISSN
0577-9073
e-ISSN
2309-9097
Volume of the periodical
96
Issue of the periodical within the volume
August
Country of publishing house
CN - CHINA
Number of pages
9
Pages from-to
219-227
UT code for WoS article
001499737000001
EID of the result in the Scopus database
2-s2.0-105005598093