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Int. J. Mol. Sci. 2011, 12(12), 8862-8877; doi:10.3390/ijms12128862

3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy

1, 2, 2, 2, 1,* , 3, 3,* , 4 and 5,*
Received: 14 September 2011 / Revised: 31 October 2011 / Accepted: 15 November 2011 / Published: 5 December 2011
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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.
Keywords: 3D-QSPR; CoMFA; red reactive dye; cellulose fiber 3D-QSPR; CoMFA; red reactive dye; cellulose fiber
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Mahmood, U.; Rashid, S.; Ali, S.I.; Parveen, R.; ul-Haq, Z.; Ambreen, N.; Khan, K.M.; Perveen, S.; Voelter, W. 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy. Int. J. Mol. Sci. 2011, 12, 8862-8877.

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