title: 3D-QSPR method of computational technique applied on red reactive dyes by using CoMFA strategy.
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 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.
authors.affiliation: Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.forename: Uzma
authors.initials: U
authors.lastname: Mahmood
authors.forename: Sitara
authors.initials: S
authors.lastname: Rashid
authors.forename: S Ishrat
authors.initials: SI
authors.lastname: Ali
authors.forename: Rasheeda
authors.initials: R
authors.lastname: Parveen
authors.lastname: Zaheer-Ul-Haq
authors.forename: Nida
authors.initials: N
authors.lastname: Ambreen
authors.forename: Khalid Mohammed
authors.initials: KM
authors.lastname: Khan
authors.forename: Shahnaz
authors.initials: S
authors.lastname: Perveen
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Voelter
mesh_terms: D002482:Cellulose / Q000737:chemistry; D004396:Coloring Agents / Q000737:chemistry*; D032561:Cotton Fiber; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004396:Coloring Agents; D002482:Cellulose