Study on hydraulic spray atomizing system as a new resource-efficient dyeing-finishing method for wool fabric.

This study introduces hydraulic spray (HS) atomizing system as new resource-efficient continuous dyeing-finishing method for wool fabric. Here, wool fabric was dyed and finished by using commercial dyes and finishes through either one-step or two-steps HS method. Results obtained from color strength (K/S), color difference (ΔECMC) and color fastness analysis presented the apprehension of HS method in dyeing of wool fabric with different GSM and dyes. Finishing performance of wool fabric was measured through water contact angle analysis. Analysis shows that, the finishing performance of HS method were substantial to reach water contact angle as high as 145° while maintaining high fastness to wash and abrasion. Between one-step and two-steps HS method, one-step method showed better performance with high resource efficiency compared to two-steps method. Results from statistical analysis shows no statistical significance of fabric weight, type of dyes, and finishes to the performance of new HS method which is crucial for true-scale industrial implementation and scaling up of this process. The findings of this report are of great importance as it presents a greener alternative to the conventional resource-intensive dyeing-finishing methods of wool fabric.

An overview on biocatalysts immobilization on textiles: Preparation, progress and application in wastewater treatment.

The immobilization of biocatalysts or other bioactive components often means their transformation from a soluble to an insoluble state by attaching them to a solid support material. Various types of fibrous textiles from both natural and synthetic sources have been studied as suitable support material for biocatalysts immobilization. Strength, inexpensiveness, high surface area, high porosity, pore size, availability in various forms, and simple preparation/functionalization techniques have made textiles a primary choice for various applications. This led to the concept of a new domain called-biocatalysts immobilization on textiles. By addressing the growing advancement in biocatalysts immobilization on textile, this study provides the first detailed overview on this topic based on the terms of preparation, progress, and application in wastewater treatment. The fundamental reason behind the necessity of biocatalysts immobilized textile as well as the potential preparation methods has been identified and discussed. The overall progress and performances of biocatalysts immobilized textile have been scrutinized and summarized based on the form of textile, catalytic activity, and various influencing factors. This review also highlighted the potential challenges and future considerations that can enhance the pervasive use of such immobilized biocatalysts in various sustainable and green chemistry applications.

Development of a multifunctional graphene/Fe-loaded polyester textile: robust electrical and catalytic properties.

A graphene/Fe loaded polyester fabric (PET) with robust electrical and catalytic properties has been successfully developed for the first time via a simple coating-incorporation method using hyperbranched poly(amidoamine) (PAMAM) dendrimer as the binder. Both graphene oxide (GO/rGO) and zerovalent iron (Fe0) nanoparticles were loaded on the polyester fabric surface before and after chemical grafting of PAMAM. Full characterization of fabrics before and after modifications has been performed by sessile droplet goniometry, ζ-potential, K/S coating evenness, SEM, XPS, FTIR, TGA and DSC analyses. The results showed successful and uniform coating of GO/rGO and loading of Fe0 on PET and also showed the correlation between the type of chemical moiety responsible for uniform GO coating, high Fe0 loading and their electrical and catalytic activities. Sheet resistance (Rsh) analysis was carried out to measure the conductivity of the samples. The lowest Rsh (corresponding to high conductivity) was found in PET-PAM-rGO-Fe0 (0.74 ± 0.13 kΩ sq-1) followed by PET-rGO-Fe0 (1.32 ± 0.18 kΩ sq-1), PET-PAM-rGO (2.96 ± 0.08 kΩ sq-1) and PET-rGO (3.41 ± 0.34 kΩ sq-1). Furthermore, Fe0-loaded samples were found to be effective in the catalytic removal of toxic water pollutants (crystal violet dye) with ∼99% removal of pollutants in around one hour, as observed by UV-vis spectroscopy. The relatively high electrical conductivity and catalytic activity of PET-PAM-rGO-Fe0 are related to the role played by PAMAM in the uniform rGO coating and high Fe0 loading. These findings are of great importance as they allow envisaging the development of multifunctional textiles for combined smart and green chemistry application.

Statistical modeling and optimization of heterogeneous Fenton-like removal of organic pollutant using fibrous catalysts: a full factorial design.

This work focuses on the optimization of heterogeneous Fenton-like removal of organic pollutant (dye) from water using newly developed fibrous catalysts based on a full factorial experimental design. This study aims to approximate the feasibility of heterogeneous Fenton-like removal process and optionally make predictions from this approximation in a form of statistical modeling. The fibrous catalysts were prepared by dispersing zerovalent iron nanoparticles on polyester fabrics (PET) before and after incorporation of either polyamidoamine (PAMAM, -NH2) dendrimer, 3-(aminopropyl) triethoxysilane (APTES, -Si-NH2) or thioglycerol (SH). The individual effect of two main factors [pH (X1) and concentration of hydrogen peroxide-[H2O2]µl (X2)] and their interactional effects on the removal process was determined at 95% confidence level by an L27 design. The results indicated that increasing the pH over 5 decreases the dye removal efficiency whereas the rise in [H2O2]µl until equilibrium point increases it. The principal effect of the type of catalysts (PET-NH2-Fe, PET-Si-NH2-Fe, and PET-SH-Fe) did not show any statistical significance. The factorial experiments demonstrated the existence of a significant synergistic interaction effect between the pH and [H2O2]µl as expressed by the values of the coefficient of interactions and analysis of variance (ANOVA). Finally, the functionalization of the resultant fibrous catalysts was validated by electrokinetic and X-ray photoelectron spectroscopy analysis. The optimization made from this study are of great importance for rational design and scaling up of fibrous catalyst for green chemistry and environmental applications.

Surface modification of polyester fabric using plasma-dendrimer for robust immobilization of glucose oxidase enzyme.

Robust immobilization of glucose oxidase (GOx) enzyme was achieved on poly(ethylene terephthalate) nonwoven fabric (PN) after integration of favourable surface functional groups through plasma treatments [atmospheric pressure-AP or cold remote plasma-CRP (N2 + O2)] and/or chemical grafting of hyperbranched dendrimers [poly-(ethylene glycol)-OH or poly-(amidoamine)]. Absorption, stability, catalytic behavior of immobilized enzymes and reusability of resultant fibrous bio-catalysts were comparatively studied. Full characterization of PN before and after respective modifications was carried out by various analytical, instrumental and arithmetic techniques. Results showed that modified polyester having amine terminal functional groups pledged better surface property providing up to 31% enzyme loading, and 81% active immobilized enzymes. The activity of the enzyme was measured in terms of interaction aptitude of GOx in a given time to produce hydrogen peroxide using colorimetric assay. The immobilized GOx retained 50% of its original activity after being reused six (06) times and exhibited improved stability compared with the free enzyme in relation to temperature. The reaction kinetics, loading efficiency, leaching, and reusability analysis of enzyme allowed drawing a parallel to the type of organic moiety integrated during GOx immobilization. In addition, resultant fibrous bio-catalysts showed substantial antibacterial activity against pathogenic bacteria strains (Staphylococcus epidermidis and Escherichia coli) in the presence of oxygen and glucose. These results are of great importance because they provide proof-of-concept for robust immobilization of enzymes on surface-modified fibrous polyester fabric for potential bio-industrial applications.

Iron-loaded amine/thiol functionalized polyester fibers with high catalytic activities: a comparative study.

Dispersion of iron nanoparticles (Fe-NPs) was achieved on polyester fabrics (PET) before and after the incorporation of dendrimers (PAMAM), 3-(aminopropyl) triethoxysilane (APTES) or thioglycerol (SH). The catalytic activity of the resulting materials (PET-Fe, PET-PAMAM-Fe, PET-APTES-Fe and PET-SH-FE) was comparatively investigated in the degradation of 4-nitrophenol (4-NP) and methylene-blue (MB). Full characterization through diverse instrumental methods allowed correlating the type of the organic moiety incorporated with the Fe content, catalytic properties and stability. The highest 4-NP degradation yield reached 99.6% in 12 min for PET-SH-Fe. The catalytic activity was explained in terms of reactant interaction with Fe-NPs. The 1st order reaction kinetics and pseudo-1st order adsorption kinetics provide evidence of the key role of reactant adsorption. These findings allow envisaging the preparation of fiber-based catalysts for potential uses in environmental and green chemistry.

Discovery of thienopyrrolotriazine derivatives to protect mitochondrial function against Aß-induced neurotoxicity.

Recovery of mitochondrial dysfunction has gained increasing attention as an alternative therapeutic strategy for Alzheimer's disease (AD). Recent studies suggested that the 18 kDa mitochondrial translocator protein (TSPO) has the potential to serve as a drug target for the treatment of AD. In this study, we generated a structure-based pharmacophore model and virtually screened a commercial library, identifying SVH07 as a virtual hit, which contained a tricyclic core structure, thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazine group. A series of SVH07 analogues were synthesized and their effects on the mitochondrial membrane potential and ATP production were determined by using neuronal cells under Aß-induced toxicity. Among these analogues, compound 26 significantly recovered mitochondrial membrane depolarization and ATP production. In vitro binding assays indicated that SVH07 and 26 showed high affinities to TSPO with the IC50 values in a nanomolar range. We believe that compound 26 is a promising lead compound for the development of TSPO-targeted mitochondrial functional modulators with therapeutic potential in AD.

Finding Potential Therapeutic Targets against Shigella flexneri through Proteome Exploration.

Background:Shigella flexneri is a gram negative bacteria that causes the infectious disease "shigellosis." S. flexneri is responsible for developing diarrhea, fever, and stomach cramps in human. Antibiotics are mostly given to patients infected with shigella. Resistance to antibiotics can hinder its treatment significantly. Upon identification of essential therapeutic targets, vaccine and drug could be effective therapy for the treatment of shigellosis. Methods: The study was designed for the identification and qualitative characterization for potential drug targets from S. flexneri by using the subtractive proteome analysis. A set of computational tools were used to identify essential proteins those are required for the survival of S. flexneri. Total proteome (13,503 proteins) of S. flexneri was retrieved from NCBI and further analyzed by subtractive channel analysis. After identification of the metabolic proteins we have also performed its qualitative characterization to pave the way for the identification of promising drug targets. Results: Subtractive analysis revealed that a list of 53 targets of S. flexneri were human non-homologous essential metabolic proteins that might be used for potential drug targets. We have also found that 11 drug targets are involved in unique pathway. Most of these proteins are cytoplasmic, can be used as broad spectrum drug targets, can interact with other proteins and show the druggable properties. The functionality and drug binding site analysis suggest a promising effective way to design the new drugs against S. flexneri. Conclusion: Among the 53 therapeutic targets identified through this study, 13 were found highly potential as drug targets based on their physicochemical properties whilst only one was found as vaccine target against S. flexneri. The outcome might also be used as module as well as circuit design in systems biology.

Identification of Aurora-A Inhibitors by Ligand and Structure-Based Virtual Screening.

Aurora kinase A has been identified as one of the most attractive targets for cancer therapy because of its critical role in the regulation of the cell cycle. In order to identify active compounds with structural diversity we performed virtual screening. 3D-QSAR pharmacophore models were developed and the best model was used as a query for screening the databases. Ligand and structure-based virtual screening protocol was conducted sequentially by applying the common feature pharmacophore and molecular docking to discover potent Aurora-A inhibitors. A total of eighty-eight compounds were selected for the in vitro activities against various human cancer cell lines (DU145 and HT29). Considering the activity data, we have identified seven compounds to be considered for the next step, among which four compounds had high inhibition rate (above 50 %) at 10 µM with GI50 lower than 10 µM. Based on the cell line and enzyme assay (Aurora-A & B) result, these four compounds were used as template/query molecule for similarity search. The best result was obtained for similarity hit SH3. It had IC50 of 0.578 and 11.77 µM for Aurora-A and B respectively, which implies 20-fold selectivity over Aurora-B. The hits obtained from this screening scheme could be potential drug candidates after further optimization.

Computational approach to the identification of novel Aurora-A inhibitors.

Aurora kinase A has been emerging as a key therapeutic target for the design of anticancer drugs. For the purpose of finding biologically active and novel compounds and providing new ideas for drug-design, we performed virtual screening using commercially available databases. A three-dimensional common feature pharmacophore model was developed with the HipHop program provided in the Catalyst software package, and this model was used as a query for screening the databases. A recursive partitioning (RP) model was developed as a filtering system, which was able to classify active and inactive compounds. Eventually, a step-wise virtual screening procedure was conducted by applying the common feature pharmacophore and the RP model in succession to discover novel potent Aurora-A inhibitors. A total of 68 compounds were selected for testing of their in vitro anticancer activities against various human cancer cell lines. Based on the activity data, we have identified fifteen compounds that warrant further investigation. Several compounds have a high inhibition rate (above 80% at 10 µM) and a GI50 lower than 5 µM for the cell lines DU145 and HT29. Enzyme assay for these compounds identified hits with micro molar activity. Compound C11 has the highest activity (IC50 = 5.09 µM). The hits obtained from this screening scheme could be potential drug candidates after further optimization.

Pharmacophore identification and validation study of CK2 inhibitors using CoMFA/CoMSIA.

Protein kinase CK2, also known as casein kinase-2, has been found to be involved in cell growth, proliferation and suppression of apoptosis, which is related to human cancers. The series of compounds were identified as casein kinase-2 inhibitors and their inhibitory activities are a function of a variation of their structures. The current study deals with the pharmacophore identification and, accordingly, the three-dimensional quantitative structure-activity relationship model development using Pharmacophore Alignment and Scoring Engine. Several hypotheses were developed for the molecular alignments. On the basis of statistical values, the best-fitted model was identified and the same alignment was used for 3D-QSAR using comparative molecular field analysis/comparative molecular similarity index analysis. Both the CoMFA (R(2)(CV) = 0.58, R(2) = 0.82 and r(2)(pred) = 0.62) and the comparative molecular similarity index analysis (R(2)(CV) = 0.74, R(2) = 0.98 and r(2)(pred) = 0.81) gave reasonable results. Besides pharmacophore-based alignment, the maximum common substructure-based alignment was also used for the comparative molecular field analysis and comparative molecular similarity index analysis. The pharmacophore-based alignment was more prominent and it has provided important information for the modelling of potent inhibitors. The overall study implies that a highly positive and bulky group with H-bond donating property is desirable around the nitrogen atom adjacent to the pyrrolidine ring.