Characterization of Magnetic Nanoiron Oxides for the Removal of Metal Ions from Aqueous Solution

ABSTRACT

Two nanostructured hybrid materials are reported that include uncoated magnetic nanoiron oxides and magnetic nanoiron oxides treated with rose leaf extract. Atomic and molecular absorption spectrometry were used to evaluate the sensitivity of these materials for the isolation of Cr(VI), Zn(II), Pb(II), and Ca(II) from aqueous solution. The structure and physicochemical properties of the resulting nanohybrids were characterized by scanning electron microscopy coupled with energy-dispersive spectroscopy, atomic force microscopy, and X-ray diffraction. The results show that following 15?min of contact in acidic solution, the uncoated magnetic nanoiron oxides removed approximately 90% of Cr(VI), while the magnetic nanoiron oxides coated with rose leaf extract removed 92% of the analyte. These correspond to most industrial wastewater conditions. For the removal of Ca(II) and Zn(II), it was necessary to adjust the pH to neutral to maximize the efficiency. Pb(II) showed maximum removal efficiency when the solution is basic. The simple rose extract suspension was also used for metal removal with high capacity. The results demonstrate that the magnetic nanoiron oxides were uniformly distributed in the rose leaf extract. The extract served as a capping agent due to the presence of polyphenolics.     

Monte Carlo simulation of salt effect on water structure through 3D mechanistic potentials

Highly concentrated electrolyte solutions were studied through a Monte Carlo-based simulator, developed to consider the water molecules not a homogeneous dielectric as usual, but as dipoles that can move and rotate within a 3D lattice. This approach allowed fast calculations of detailed interactions between the particles, which were described from mechanistic potentials including dipole–dipole, ion–dipole, ion–ion, and hydrogen bonding (HB) interactions. A good agreement was found between experimental data and simulated results. The study also provides new insights about the balance of the different interactions in systems with or without electrolytes, and the effects of the electrolytes addition on the original water structure. The proposed model was also compared with previous explicit models.     

Fatty Acid Ethyl Esters (FAEE): A New,Green and Renewable Solvent for the Extraction of Carotenoids from Tomato Waste Products

Currently there is a drive towards the minimisation and reclamation of valuable materials from the waste products of the food and beverage industry. This can be achieved through the extraction of residual nutraceuticals from such materials. Tomato pomace contains carotenoids and other chemicals which can be extracted directly into edible oils to improve the health-giving properties of such oils. We report here a novel green solvent, fatty acid ethyl esters (FAEE), which is significantly more effective than sunflower oil and hexane for the extraction of lycopene and beta-carotene from tomato skin waste. FAEE are a non-toxic renewable resource that is environmentally friendly and to our knowledge has never been used as a vegetal extraction fluid. The efficiency of FAEE extraction was significantly improved relative to both sunflower oil and hexane under ultrasound-assisted extraction (UAE) conditions. In addition, FAEE have the additional and significant advantage that once enriched with the extracted nutraceuticals can be used directly as a food additive.     

The B-factor index for the binding site (BFIbs) to prioritize crystal protein structures for docking

Structural Chemistry - In cheminformatics, protein-ligand docking is a powerful tool applied for virtual screening, pose prediction, and binding affinity estimation. However, docking results depend...     

Synthesis,Structural Characterization,and In Vitro and In Silico Antifungal Evaluation of Azo-Azomethine Pyrazoles (PhN2(PhOH)CHN(C3N2(CH3)3)PhR,R = H or NO2)

The azo-azomethine imines, R¹-N=N-R²-CH=N-R³, are a class of active pharmacological ligands that have been prominent antifungal, antibacterial, and antitumor agents. In this study, four new azo-azomethines, R¹ = Ph, R² = phenol, and R³ = pyrazol-Ph-R’ (R = H or NO₂), have been synthesized, structurally characterized using X-ray, IR, NMR and UV–Vis techniques, and their antifungal activity evaluated against certified strains of Candida albicans and Cryptococcus neoformans. The antifungal tests revealed a high to moderate inhibitory activity towards both strains, which is regulated as a function of both the presence and the location of the nitro group in the aromatic ring of the series. These biological assays were further complemented with molecular docking studies against three different molecular targets from each fungus strain. Molecular dynamics simulations and binding free energy calculations were performed on the two best molecular docking results for each fungus strain. Better affinity for active sites for nitro compounds at the “meta” and “para” positions was found, making them promising building blocks for the development of new Schiff bases with high antifungal activity.     

Lipid-Based Nanostructures for the Delivery of Natural Antimicrobials

Encapsulation can be a suitable strategy to protect natural antimicrobial substances against some harsh conditions of processing and storage and to provide efficient formulations for antimicrobial delivery. Lipid-based nanostructures, including liposomes, solid lipid nanoparticles (SLNs), and nanostructured lipid nanocarriers (NLCs), are valuable systems for the delivery and controlled release of natural antimicrobial substances. These nanostructures have been used as carriers for bacteriocins and other antimicrobial peptides, antimicrobial enzymes, essential oils, and antimicrobial phytochemicals. Most studies are conducted with liposomes, although the potential of SLNs and NLCs as antimicrobial nanocarriers is not yet fully established. Some studies reveal that lipid-based formulations can be used for co-encapsulation of natural antimicrobials, improving their potential to control microbial pathogens.     

Transition Metal-Promoted Reactions in Aqueous Media and Biological Settings

During the last decade, there has been a tremendous interest for developing non-natural biocompatible transformations in biologically relevant media. Among the different encountered strategies, the use of transition metal complexes offers unique possibilities due to their high transformative power. However, translating the potential of metal catalysts to biological settings, including living cells or small-animal models such as mice or zebrafish, poses numerous challenges associated to their biocompatibility, and their stability and reactivity in crowded aqueous environments. Herein, we describe the most relevant advances in this direction, with a particular emphasis on the systems’ structure, their mode of action and the mechanistic bases of each transformation. Thus, the key challenges from an organometallic perspective might be more easily identified.     

Photochemical Bromination of 2,5-Dimethylbenzoic Acid as Key Step of an Improved Alkyne-Functionalized Blue Box Synthesis**

Cyclobis(paraquat-p-phenylene), also known as “blue box”, is a highly electron-deficient macrocycle, widely used as a molecular receptor for small electron-rich molecules. Inserting a reactive functional group onto the molecular structure of this cyclophane is paramount for its inclusion into complex architectures. To this aim, including an alkyne moiety would be ideal, because it can participate in click reactions. However, the synthesis of such alkyne-functionalized cyclophane suffers from several drawbacks: the use of toxic and expensive CCl₄, the need for high-pressure reactors, and overall low yield. We have revised the existing synthesis of this cyclophane derivative bearing an alkyne moiety, to overcome all these limitations. In particular, photochemical radical bromination is adopted to obtain a sensitive intermediate. We demonstrated that the synthesized host molecule can be functionalized via click reactions and take part in radical-radical interactions. Our work makes a key functionalized paraquat macrocycle more accessible, facilitating the development of novel redox-responsive systems.     

Elucidating the N−N and C−N Bond-breaking Mechanism in the Photoinduced Formation of Nitrile Imine

In this study, we revealed the significance of chemical bonding for the photochemically induced mechanism of 2-phenyl tetrazole derivatives generating nitrile imines. The correlated electron localization function shows that the formation of imine nitrile involves two key bond events: (i) the heterolytic C−N breakage taking place in the T₁ state and (ii) the homolytic N−N rupture occurring in the T₂ excited state. In particular, a cation-radical specie results from the C−N cleavage, whereas the N−N rupture creates a biradical resonant form of imine nitrile. Additionally, we noticed that the substantial pair delocalization of the C−C-N bonded structure could play a significant role in the conversion of the biradical imine nitrile into both the propargylic and allenic forms via the T₁→S₀ deactivation.     

A relativistic quark-diquark model for the nucleon

We developed a constituent quark-diquark model for the nucleon and its resonances using a harmonic oscillator potential for the interaction. The effects due to relativistic kinetic energy correction are studied. Finally, charge form factor of the model is calculated and compared with experimental data.