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

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

Uzma Mahmood 1 , Sitara Rashid 2 , S. Ishrat Ali 2 , Rasheeda Parveen 2 , Zaheer ul-Haq 1,* email, Nida Ambreen 3 , Khalid Mohammed Khan 3,* email, Shahnaz Perveen 4  and Wolfgang Voelter 5,* email
1 Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan 2 Department of Applied Chemistry, University of Karachi, Karachi 75270, Pakistan 3 H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan 4 PCSIR Laboratories Complex, Karachi, Shahrah-e-Dr. Salimuzzaman Siddiqui, Karachi 75280, Pakistan 5 Interfakultäres Institut für Biochemie der Universität Tübingen, Hoppe-Seyler Straße 4, Tübingen D-72076, Germany
* Authors to whom correspondence should be addressed.
Received: 14 September 2011; in revised form: 31 October 2011 / Accepted: 15 November 2011 / Published: 5 December 2011
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract: 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

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Cite This Article

MDPI and ACS Style

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.

AMA Style

Mahmood U, Rashid S, Ali SI, Parveen R, ul-Haq Z, Ambreen N, Khan KM, Perveen S, Voelter W. 3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy. International Journal of Molecular Sciences. 2011; 12(12):8862-8877.

Chicago/Turabian Style

Mahmood, Uzma; Rashid, Sitara; Ali, S. Ishrat; Parveen, Rasheeda; ul-Haq, Zaheer; Ambreen, Nida; Khan, Khalid Mohammed; Perveen, Shahnaz; Voelter, Wolfgang. 2011. "3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy." Int. J. Mol. Sci. 12, no. 12: 8862-8877.

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