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 vario...

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Bibliographic Details
Published in:International journal of molecular sciences 2011-12, Vol.12 (12), p.8862-8877
Main Authors: Mahmood, Uzma, Rashid, Sitara, Ali, S Ishrat, Parveen, Rasheeda, Zaheer-Ul-Haq, Ambreen, Nida, Khan, Khalid Mohammed, Perveen, Shahnaz, Voelter, Wolfgang
Format: Article
Language:English
Subjects:
3D-QSPR
Cellulose - chemistry
cellulose fiber
Cellulose fibers
Chemical bonds
Coloring Agents - chemistry
CoMFA
Cotton Fiber
Dyes
Potassium
Quantitative Structure-Activity Relationship
red reactive dye
Sodium
Textile industry
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Summary: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 characteristics of the external test set. The study could be helpful to design new reactive dyes with better affinity and selectivity for the cellulose fiber.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms12128862