Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations

A methylene blue (MB) indicator embedded in sodium alginate (SA) film was previously examined for detecting active oxygen species. In a previous study, spectrometry was used to identify and characterize the MB/SA complex. However, the decolorization mechanism was not fully assessed. In this study, o...

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Autores principales: Temeepresertkij, Pasika, Iwaoka, Michio, Iwamori, Satoru
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8618921/
https://www.ncbi.nlm.nih.gov/pubmed/34834121
http://dx.doi.org/10.3390/molecules26227029
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author Temeepresertkij, Pasika
Iwaoka, Michio
Iwamori, Satoru
author_facet Temeepresertkij, Pasika
Iwaoka, Michio
Iwamori, Satoru
author_sort Temeepresertkij, Pasika
collection PubMed
description A methylene blue (MB) indicator embedded in sodium alginate (SA) film was previously examined for detecting active oxygen species. In a previous study, spectrometry was used to identify and characterize the MB/SA complex. However, the decolorization mechanism was not fully assessed. In this study, our aim is to conduct computational calculations at the B3LYP/6-31G(d) level to clarify the exact types and positions of the interaction that cause the decolorization in MB. The results demonstrate that MB/SA interacts with carboxylates (-COO(superscript)-(superscript)) of SA and the N, C, and S atoms of MB, confirming previous experimental observations.
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spelling pubmed-86189212021-11-27 Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations Temeepresertkij, Pasika Iwaoka, Michio Iwamori, Satoru Molecules Article A methylene blue (MB) indicator embedded in sodium alginate (SA) film was previously examined for detecting active oxygen species. In a previous study, spectrometry was used to identify and characterize the MB/SA complex. However, the decolorization mechanism was not fully assessed. In this study, our aim is to conduct computational calculations at the B3LYP/6-31G(d) level to clarify the exact types and positions of the interaction that cause the decolorization in MB. The results demonstrate that MB/SA interacts with carboxylates (-COO(superscript)-(superscript)) of SA and the N, C, and S atoms of MB, confirming previous experimental observations. MDPI 2021-11-21 /pmc/articles/PMC8618921/ /pubmed/34834121 http://dx.doi.org/10.3390/molecules26227029 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Temeepresertkij, Pasika
Iwaoka, Michio
Iwamori, Satoru
Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
title Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
title_full Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
title_fullStr Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
title_full_unstemmed Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
title_short Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
title_sort molecular interactions between methylene blue and sodium alginate studied by molecular orbital calculations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8618921/
https://www.ncbi.nlm.nih.gov/pubmed/34834121
http://dx.doi.org/10.3390/molecules26227029
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