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Optical properties of nanostructured antiviral and anticancer drugs
We present a computational study on the optical absorption properties of some systems of interest in the field of drug delivery. In particular we considered as drug molecules favipiravir (T705, an antiviral molecule) and 5-fluorouracil (5FU, an anticancer molecule) and, on the other hand, pure fulle...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10392868/ https://www.ncbi.nlm.nih.gov/pubmed/37534260 http://dx.doi.org/10.1039/d3ra00061c |
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author | Pisu, Alessandra Angela Siddi, Francesco Cappellini, Giancarlo Cardia, Roberto |
author_facet | Pisu, Alessandra Angela Siddi, Francesco Cappellini, Giancarlo Cardia, Roberto |
author_sort | Pisu, Alessandra Angela |
collection | PubMed |
description | We present a computational study on the optical absorption properties of some systems of interest in the field of drug delivery. In particular we considered as drug molecules favipiravir (T705, an antiviral molecule) and 5-fluorouracil (5FU, an anticancer molecule) and, on the other hand, pure fullerenes (C(24), B(12)N(12), Ga(12)N(12)) and doped fullerenes (C(23)B, CB(11)N(12)) are considered as nanocarriers. Some combined configurations between the drug molecules and the carrier nanostructures have been then studied. The optical absorption properties of the above mentioned drug molecules and their carrier nanostructures in the free and bound states are obtained by a TD-DFT method, in gas phase and in aqueous solution. We perform a detailed analysis of the modifications arising in the absorption spectra that take place in some linked configurations between the drug molecules and the carrier nanostructures. These changes could be of importance as an optical fingerprint of the realized drug/carrier link. |
format | Online Article Text |
id | pubmed-10392868 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-103928682023-08-02 Optical properties of nanostructured antiviral and anticancer drugs Pisu, Alessandra Angela Siddi, Francesco Cappellini, Giancarlo Cardia, Roberto RSC Adv Chemistry We present a computational study on the optical absorption properties of some systems of interest in the field of drug delivery. In particular we considered as drug molecules favipiravir (T705, an antiviral molecule) and 5-fluorouracil (5FU, an anticancer molecule) and, on the other hand, pure fullerenes (C(24), B(12)N(12), Ga(12)N(12)) and doped fullerenes (C(23)B, CB(11)N(12)) are considered as nanocarriers. Some combined configurations between the drug molecules and the carrier nanostructures have been then studied. The optical absorption properties of the above mentioned drug molecules and their carrier nanostructures in the free and bound states are obtained by a TD-DFT method, in gas phase and in aqueous solution. We perform a detailed analysis of the modifications arising in the absorption spectra that take place in some linked configurations between the drug molecules and the carrier nanostructures. These changes could be of importance as an optical fingerprint of the realized drug/carrier link. The Royal Society of Chemistry 2023-08-01 /pmc/articles/PMC10392868/ /pubmed/37534260 http://dx.doi.org/10.1039/d3ra00061c Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Pisu, Alessandra Angela Siddi, Francesco Cappellini, Giancarlo Cardia, Roberto Optical properties of nanostructured antiviral and anticancer drugs |
title | Optical properties of nanostructured antiviral and anticancer drugs |
title_full | Optical properties of nanostructured antiviral and anticancer drugs |
title_fullStr | Optical properties of nanostructured antiviral and anticancer drugs |
title_full_unstemmed | Optical properties of nanostructured antiviral and anticancer drugs |
title_short | Optical properties of nanostructured antiviral and anticancer drugs |
title_sort | optical properties of nanostructured antiviral and anticancer drugs |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10392868/ https://www.ncbi.nlm.nih.gov/pubmed/37534260 http://dx.doi.org/10.1039/d3ra00061c |
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