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Data on the UV filtering and radical scavenging capacity of the bitter masking flavanone Eriodictyol
A computational analysis of UV filtering and radical scavenging capacity of a flavanone, Eriodictyol has been performed under DFT-B3LYP/6–31+ G (d, p). Eriodictyol is nontoxic and nonirritant bitter masker used in wine and can be used for photo protection due to its potential UV filtering and radica...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6138987/ https://www.ncbi.nlm.nih.gov/pubmed/30225311 http://dx.doi.org/10.1016/j.dib.2018.08.149 |
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author | Rajan, Vijisha K. Ahamed T.K., Shameera Muraleedharan, K. |
author_facet | Rajan, Vijisha K. Ahamed T.K., Shameera Muraleedharan, K. |
author_sort | Rajan, Vijisha K. |
collection | PubMed |
description | A computational analysis of UV filtering and radical scavenging capacity of a flavanone, Eriodictyol has been performed under DFT-B3LYP/6–31+ G (d, p). Eriodictyol is nontoxic and nonirritant bitter masker used in wine and can be used for photo protection due to its potential UV filtering and radical scavenging capacity. The compound has an absorbance in the UV-A and UV-B region of electromagnetic spectrum, it can be used as a potential UV filter in sunscreen lotions and other cosmetic products. Eriodictyol is a potent antioxidant than the most commonly studied Quercetin. The most active site in the compound is 3׳ position and is confirmed by NPA, NBO and pKa value analysis. The BDE values follow the order 3′<4′<7<5. The major transitions in the UV–visible spectrum of Eriodictyol are between HOMO and HOMO-1 with LUMO level and are well explained by NBO–NLMO tool in G09. |
format | Online Article Text |
id | pubmed-6138987 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
spelling | pubmed-61389872018-09-17 Data on the UV filtering and radical scavenging capacity of the bitter masking flavanone Eriodictyol Rajan, Vijisha K. Ahamed T.K., Shameera Muraleedharan, K. Data Brief Chemistry A computational analysis of UV filtering and radical scavenging capacity of a flavanone, Eriodictyol has been performed under DFT-B3LYP/6–31+ G (d, p). Eriodictyol is nontoxic and nonirritant bitter masker used in wine and can be used for photo protection due to its potential UV filtering and radical scavenging capacity. The compound has an absorbance in the UV-A and UV-B region of electromagnetic spectrum, it can be used as a potential UV filter in sunscreen lotions and other cosmetic products. Eriodictyol is a potent antioxidant than the most commonly studied Quercetin. The most active site in the compound is 3׳ position and is confirmed by NPA, NBO and pKa value analysis. The BDE values follow the order 3′<4′<7<5. The major transitions in the UV–visible spectrum of Eriodictyol are between HOMO and HOMO-1 with LUMO level and are well explained by NBO–NLMO tool in G09. Elsevier 2018-08-31 /pmc/articles/PMC6138987/ /pubmed/30225311 http://dx.doi.org/10.1016/j.dib.2018.08.149 Text en © 2018 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Chemistry Rajan, Vijisha K. Ahamed T.K., Shameera Muraleedharan, K. Data on the UV filtering and radical scavenging capacity of the bitter masking flavanone Eriodictyol |
title | Data on the UV filtering and radical scavenging capacity of the bitter masking flavanone Eriodictyol |
title_full | Data on the UV filtering and radical scavenging capacity of the bitter masking flavanone Eriodictyol |
title_fullStr | Data on the UV filtering and radical scavenging capacity of the bitter masking flavanone Eriodictyol |
title_full_unstemmed | Data on the UV filtering and radical scavenging capacity of the bitter masking flavanone Eriodictyol |
title_short | Data on the UV filtering and radical scavenging capacity of the bitter masking flavanone Eriodictyol |
title_sort | data on the uv filtering and radical scavenging capacity of the bitter masking flavanone eriodictyol |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6138987/ https://www.ncbi.nlm.nih.gov/pubmed/30225311 http://dx.doi.org/10.1016/j.dib.2018.08.149 |
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