ABSTRACT
In this study, a flexible multifunctional fibrous membrane for heterogeneous Fenton-like removal of organic and pathogenic contaminants from wastewater was developed by immobilizing zerovalent iron nanoparticles (Fe-NPs) on an amine/thiol grafted polyester membrane. Full characterization of the resulting polyester membranes allowed validation of successful grafting of amine/thiol (NH2 or SH) functional groups and immobilization of Fe-NPs (50-150 nm). The Fenton-like functionality of iron immobilized fibrous membranes (PET-Fe, PET-Si-NH2-Fe, PET-NH2-Fe, and PET-SH-Fe) in the presence of hydrogen peroxide (H2O2) was comparatively studied in the removal of crystal violet dye (50 mg L-1). The effect of pH, amount of iron and H2O2 concentration on dye removal was systematically investigated. The highest dye removal yield reached 98.87% in 22 min at a rate constant 0.1919 min-1 (R 2 = 95.36) for PET-SH-Fe providing 78% toxicity reduction assessed by COD analysis. These membranes could be reused for up to seven repeated cycles. Kinetics and postulated mechanism of colour removal were proposed by examining the above results. In addition, the resultant membranes showed substantial antibacterial activity against pathogenic bacteria (Staphylococcus epidermidis, Escherichia coli) strains studied through disc diffusion-zone inhibitory and optical density analysis. These findings are of great importance because they provide a prospect of textile-based flexible catalysts in heterogeneous Fenton-like systems for environmental and green chemistry applications.
ABSTRACT
Quantum chemical interaction of estrogen derivatives with their receptor has been explored by using Klopman atomic softness. Four series of estrogen derivatives were taken from the literature and the structure of receptor (PDB code 1QKT) was obtained from the protein databank. It is proposed that three Lys, a His, a Tyr and a Cys residues are important for binding. The basic softness values (E(m)(double dagger)) and acidic softness values (E(n)(double dagger)) of all atoms of estrogen derivatives were evaluated. The required parameters for Klopman equation were taken from PM3 results. The highest E(n)(double dagger) values for each molecules and highest E(m)(double dagger) value for each residue were identified and Delta E(nm)(double dagger) has been derived using them. The lowest Delta E(nm)(double dagger) values were used in addition to Q(min) (highest negative charge), Delta H(f)(0) (heat of formation), E(T) (total energy), and E(E) (electronic energy). Multiple linear regression analysis was employed to correlate the variation of relative binding affinity values. The analyses show that Delta E(nm)(double dagger) values in combination with other descriptors provide significant correlation with relative binding affinity values. The result underscores that carbonyl oxygen of the receptor is important for interaction with estrogen derivatives. This model could be utilized to predict the binding affinity of a new compound of this series.
