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:	Pasika Temeepresertkij, Michio Iwaoka, Satoru Iwamori
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	methylene blue sodium alginate interaction position molecular orbital calculations binding affinity energy Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/9dfb584400ea454fb2132c61cc790a48
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spelling	oai:doaj.org-article:9dfb584400ea454fb2132c61cc790a482021-11-25T18:29:18ZMolecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations10.3390/molecules262270291420-3049https://doaj.org/article/9dfb584400ea454fb2132c61cc790a482021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/7029https://doaj.org/toc/1420-3049A 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.Pasika TemeepresertkijMichio IwaokaSatoru IwamoriMDPI AGarticlemethylene bluesodium alginateinteraction positionmolecular orbital calculationsbinding affinity energyOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 7029, p 7029 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	methylene blue sodium alginate interaction position molecular orbital calculations binding affinity energy Organic chemistry QD241-441
spellingShingle	methylene blue sodium alginate interaction position molecular orbital calculations binding affinity energy Organic chemistry QD241-441 Pasika Temeepresertkij Michio Iwaoka Satoru Iwamori Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
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.
format	article
author	Pasika Temeepresertkij Michio Iwaoka Satoru Iwamori
author_facet	Pasika Temeepresertkij Michio Iwaoka Satoru Iwamori
author_sort	Pasika Temeepresertkij
title	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_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_sort	molecular interactions between methylene blue and sodium alginate studied by molecular orbital calculations
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/9dfb584400ea454fb2132c61cc790a48
work_keys_str_mv	AT pasikatemeepresertkij molecularinteractionsbetweenmethyleneblueandsodiumalginatestudiedbymolecularorbitalcalculations AT michioiwaoka molecularinteractionsbetweenmethyleneblueandsodiumalginatestudiedbymolecularorbitalcalculations AT satoruiwamori molecularinteractionsbetweenmethyleneblueandsodiumalginatestudiedbymolecularorbitalcalculations
_version_	1718411094435823616

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

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