Modeling of pristine, Ir- and Au-decorated C60 fullerenes as sensors for detection of hydroxyurea and nitrosourea drugs

Modeling of pristine, Ir- and Au-decorated C60 fullerenes as sensors for detection of hydroxyurea and nitrosourea drugs

Even though Hydroxyurea (HU) and Nitrosourea (NU) are well known drugs efficient for chemotherapy, the drugs’ misuse and/or release of trace levels of un-metabolized drugs into the environment leads to diverse side effects. Herein, we investigated the potential applications of pristine, Au-, Ir-deco...

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Veröffentlicht in:Journal of environmental chemical engineering 2022-12, Vol.10 (6), p.108802, Article 108802
Hauptverfasser: Ogunwale, Goodness J., Louis, Hitler, Gber, Terkumbur E., Adeyinka, Adedapo S.
Format: Artikel
Sprache:eng
Schlagworte:
DFT
Drugs
Fullerene
Ir- and Au-decoration
Sensor
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Zusammenfassung:Even though Hydroxyurea (HU) and Nitrosourea (NU) are well known drugs efficient for chemotherapy, the drugs’ misuse and/or release of trace levels of un-metabolized drugs into the environment leads to diverse side effects. Herein, we investigated the potential applications of pristine, Au-, Ir-decorated C60 fullerenes in HU and NU drugs detection using Density Functional Theory (DFT) approach. Based on our results, the adsorption energies were in the range of HU/C60
ISSN:2213-3437
2213-3437
DOI:10.1016/j.jece.2022.108802