Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications
We have investigated the size-dependent adsorption performance of ZnO nanoclusters (NCs) as drug delivery carriers for the first time. Our results show that the adsorption energy of the favipiravir drug on the ZnO NCs is predicted in the range of − 26.69 and − 34.27 kcal/mol. The adsorption energy (...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Springer US
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9523195/ https://www.ncbi.nlm.nih.gov/pubmed/36196262 http://dx.doi.org/10.1007/s11224-022-02063-2 |
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author | Kurban, Mustafa Muz, İskender |
author_facet | Kurban, Mustafa Muz, İskender |
author_sort | Kurban, Mustafa |
collection | PubMed |
description | We have investigated the size-dependent adsorption performance of ZnO nanoclusters (NCs) as drug delivery carriers for the first time. Our results show that the adsorption energy of the favipiravir drug on the ZnO NCs is predicted in the range of − 26.69 and − 34.27 kcal/mol. The adsorption energy (− 34.27 kcal/mol) between (ZnO)(18) NC and the favipiravir is energetically desirable and more favorable than the other interactions. The size of ZnO NCs and the position of the favipiravir on the ZnO NCs cause a decrease in the energy gap, which makes the charge-transfer process easier. The bonds between O–Zn, N–Zn, and F–Zn atoms exhibit dual covalent and ionic natures. The non-covalent interaction analysis shows that the strongest H-bonds are observed near NH(2) within the favipiravir molecule. Finally, the acquired results show that the interaction of ZnO NCs with the favipiravir anticancer drug can have the potential as drug delivery carriers. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11224-022-02063-2. |
format | Online Article Text |
id | pubmed-9523195 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Springer US |
record_format | MEDLINE/PubMed |
spelling | pubmed-95231952022-09-30 Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications Kurban, Mustafa Muz, İskender Struct Chem Original Research We have investigated the size-dependent adsorption performance of ZnO nanoclusters (NCs) as drug delivery carriers for the first time. Our results show that the adsorption energy of the favipiravir drug on the ZnO NCs is predicted in the range of − 26.69 and − 34.27 kcal/mol. The adsorption energy (− 34.27 kcal/mol) between (ZnO)(18) NC and the favipiravir is energetically desirable and more favorable than the other interactions. The size of ZnO NCs and the position of the favipiravir on the ZnO NCs cause a decrease in the energy gap, which makes the charge-transfer process easier. The bonds between O–Zn, N–Zn, and F–Zn atoms exhibit dual covalent and ionic natures. The non-covalent interaction analysis shows that the strongest H-bonds are observed near NH(2) within the favipiravir molecule. Finally, the acquired results show that the interaction of ZnO NCs with the favipiravir anticancer drug can have the potential as drug delivery carriers. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11224-022-02063-2. Springer US 2022-09-30 2023 /pmc/articles/PMC9523195/ /pubmed/36196262 http://dx.doi.org/10.1007/s11224-022-02063-2 Text en © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022, Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic. |
spellingShingle | Original Research Kurban, Mustafa Muz, İskender Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications |
title | Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications |
title_full | Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications |
title_fullStr | Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications |
title_full_unstemmed | Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications |
title_short | Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications |
title_sort | size-dependent adsorption performance of zno nanoclusters for drug delivery applications |
topic | Original Research |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9523195/ https://www.ncbi.nlm.nih.gov/pubmed/36196262 http://dx.doi.org/10.1007/s11224-022-02063-2 |
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