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3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy
Cellulose fiber is a tremendous natural resource that has broad application in various productions including the textile industry. The dyes, which are commonly used for cellulose printing, are “reactive dyes” because of their high wet fastness and brilliant colors. The interaction of various dyes wi...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Molecular Diversity Preservation International (MDPI)
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3257105/ https://www.ncbi.nlm.nih.gov/pubmed/22272108 http://dx.doi.org/10.3390/ijms12128862 |
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author | Mahmood, Uzma Rashid, Sitara Ali, S. Ishrat Parveen, Rasheeda Zaheer-ul-Haq, Ambreen, Nida Khan, Khalid Mohammed Perveen, Shahnaz Voelter, Wolfgang |
author_facet | Mahmood, Uzma Rashid, Sitara Ali, S. Ishrat Parveen, Rasheeda Zaheer-ul-Haq, Ambreen, Nida Khan, Khalid Mohammed Perveen, Shahnaz Voelter, Wolfgang |
author_sort | Mahmood, Uzma |
collection | PubMed |
description | Cellulose fiber is a tremendous natural resource that has broad application in various productions including the textile industry. The dyes, which are commonly used for cellulose printing, are “reactive dyes” because of their high wet fastness and brilliant colors. The interaction of various dyes with the cellulose fiber depends upon the physiochemical properties that are governed by specific features of the dye molecule. The binding pattern of the reactive dye with cellulose fiber is called the ligand-receptor concept. In the current study, the three dimensional quantitative structure property relationship (3D-QSPR) technique was applied to understand the red reactive dyes interactions with the cellulose by the Comparative Molecular Field Analysis (CoMFA) method. This method was successfully utilized to predict a reliable model. The predicted model gives satisfactory statistical results and in the light of these, it was further analyzed. Additionally, the graphical outcomes (contour maps) help us to understand the modification pattern and to correlate the structural changes with respect to the absorptivity. Furthermore, the final selected model has potential to assist in understanding the charachteristics of the external test set. The study could be helpful to design new reactive dyes with better affinity and selectivity for the cellulose fiber. |
format | Online Article Text |
id | pubmed-3257105 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | Molecular Diversity Preservation International (MDPI) |
record_format | MEDLINE/PubMed |
spelling | pubmed-32571052012-01-23 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy Mahmood, Uzma Rashid, Sitara Ali, S. Ishrat Parveen, Rasheeda Zaheer-ul-Haq, Ambreen, Nida Khan, Khalid Mohammed Perveen, Shahnaz Voelter, Wolfgang Int J Mol Sci Article Cellulose fiber is a tremendous natural resource that has broad application in various productions including the textile industry. The dyes, which are commonly used for cellulose printing, are “reactive dyes” because of their high wet fastness and brilliant colors. The interaction of various dyes with the cellulose fiber depends upon the physiochemical properties that are governed by specific features of the dye molecule. The binding pattern of the reactive dye with cellulose fiber is called the ligand-receptor concept. In the current study, the three dimensional quantitative structure property relationship (3D-QSPR) technique was applied to understand the red reactive dyes interactions with the cellulose by the Comparative Molecular Field Analysis (CoMFA) method. This method was successfully utilized to predict a reliable model. The predicted model gives satisfactory statistical results and in the light of these, it was further analyzed. Additionally, the graphical outcomes (contour maps) help us to understand the modification pattern and to correlate the structural changes with respect to the absorptivity. Furthermore, the final selected model has potential to assist in understanding the charachteristics of the external test set. The study could be helpful to design new reactive dyes with better affinity and selectivity for the cellulose fiber. Molecular Diversity Preservation International (MDPI) 2011-12-05 /pmc/articles/PMC3257105/ /pubmed/22272108 http://dx.doi.org/10.3390/ijms12128862 Text en © 2011 by the authors; licensee MDPI, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0 This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/). |
spellingShingle | Article Mahmood, Uzma Rashid, Sitara Ali, S. Ishrat Parveen, Rasheeda Zaheer-ul-Haq, Ambreen, Nida Khan, Khalid Mohammed Perveen, Shahnaz Voelter, Wolfgang 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy |
title | 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy |
title_full | 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy |
title_fullStr | 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy |
title_full_unstemmed | 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy |
title_short | 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy |
title_sort | 3d-qspr method of computational technique applied on red reactive dyes by using comfa strategy |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3257105/ https://www.ncbi.nlm.nih.gov/pubmed/22272108 http://dx.doi.org/10.3390/ijms12128862 |
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