Normal Coordinates Analysis for The M(NH3)2+ 4 Complex Ions in D4h and Td Symmetries. Simplified Molecular Models

A normal coordinates analysis for the M(NH₃)²⁺ ₄ complex ions in T_d symmetry (M = Zn, Cd, Co) and in D_4h symmetry (M = Cu, Pd, Pt) has been undertaken on the basis of a General Valence Force Field (GVFF), using simplified molecular models. Throughout the course of the present work, we have relaxed the point mass approximation for the NH₃-ligands in order to investigate, on a quantitative basis, some relevant ligand - framework coupling vibrations. The simplest molecular model able to accomplish this purpose is to treat the ammino group, in a linear ligator approximation. We show that these model calculations provide a satisfactory set of vibrational frequencies as well as consistent sets of force constants.     

Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation

Structural Chemistry - A new series of triphenylamine (TPA)-based organic dyes (A1-A4) are characterized and implemented as photosensitizers for dye-sensitized solar cells (DSSCs). In the...     

Characterization of <Emphasis Type="Italic">Pf</Emphasis>TrxR inhibitors using antimalarial assays and <Emphasis Type="Italic">in silico</Emphasis>techniques

Background

The compounds 1,4-napthoquinone (1,4-NQ), bis-(2,4-dinitrophenyl)sulfide (2,4-DNPS), 4-nitrobenzothiadiazole (4-NBT), 3-dimethylaminopropiophenone (3-DAP) and menadione (MD) were tested for antimalarial activity against both chloroquine (CQ)-sensitive (D6) and chloroquine (CQ)-resistant (W2) strains of Plasmodium falciparum through an in vitro assay and also for analysis of non-covalent interactions with P. falciparum thioredoxin reductase (PfTrxR) through in silico docking studies.

Results

The inhibitors of PfTrxR namely, 1,4-NQ, 4-NBT and MD displayed significant antimalarial activity with IC₅₀ values of?<?20 μM and toxicity against 3T3 cell line. 2,4-DNPS was only moderately active. In silico docking analysis of these compounds with PfTrxR revealed that 2,4-DNPS, 4-NBT and MD interact non-covalently with the intersubunit region of the enzyme.

Conclusions

In this study, tools for the identification of PfTrxR inhibitors using phenotyphic screening and docking studies have been validated for their potential use for antimalarial drug discovery project.

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New 2-substituted 4-hydroxy-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxides: Spectral and pharmacological properties

A series of 4-hydroxy-2H-1,2-benzothiazme-3-carboxamide 1,1-dioxides substituted on the sulfonamide nitrogen with ethoxycarbonylalkyl, cyanoalkyl and dialkylaminoalkyl groups was synthesized. Spectroscopic properties of the obtained products were analyzed. Findings from the pharmacological study of some of the compounds as antiinflammatory and analgesic agents are reported.     

Hydrophobization and evaluation of absorption capacity of Aloe vera,Opuntia ficus-indica and Gelidium for oil spill cleanup

Natural sorbent materials have practical advantages for the oil spill cleanup, whose advantages are their low-cost, feasibility for real-life applications and environmental adaptability. In this work, absorption capacity was determined for lyophilized aloe, nopal and agar and their composites with silica, Fe₃O₄/polysterene and multi-wall carbon nanotubes (MWCNTs). Freeze-drying was performed in order to preserve the structure and increase the internal volume of sorbents. The structures of lyophilized sorbents and composites were analyzed by scanning electron microscopy (SEM). SEM images for lyophilized sorbents show a tridimensional arrangement formed by plant-derived materials, which allows the oil absorption. The composites keep their tridimensional structure after freeze-drying and composite formation and exhibit coupling between both materials. Absorption capacity of aloe, nopal and agar are 9?g/g, 3?g/g, and 26?g/g, respectively without any pretreatment. Composites with Fe₃O₄/polysterene own capacities of 5.8?g/g, 2.8?g/g, and 14?g/g, respectively. Finally, for MWCNT composites, capacities are 7.8?g/g, 2.9?g/g and 23?g/g. A significant difference of adsorption capacity between lyophilized sorbents and composites is attributed to lyophilized materials absorbing oil, water and other compounds. Meanwhile, for composites the absorption is a more selective process, since the hydrophobization does not allow the absorption of water.     

Recovery of Banana Waste-Loss from Production and Processing: A Contribution to a Circular Economy

Banana is a fruit grown mainly in tropical countries of the world. After harvest, almost 60% of banana biomass is left as waste. Worldwide, about 114.08 million metric tons of banana waste-loss are produced, leading to environmental problems such as the excessive emission of greenhouse gases. These wastes contain a high content of paramount industrial importance, such as cellulose, hemicellulose and natural fibers that various processes can modify, such as bacterial fermentation and anaerobic degradation, to obtain bioplastics, organic fertilizers and biofuels such as ethanol, biogas, hydrogen and biodiesel. In addition, they can be used in wastewater treatment methods by producing low-cost biofilters and obtaining activated carbon from rachis and banana peel. Furthermore, nanometric fibers commonly used in nanotechnology applications and silver nanoparticles useful in therapeutic cancer treatments, can be produced from banana pseudostems. The review aims to demonstrate the contribution of the recovery of banana production waste-loss towards a circular economy that would boost the economy of Latin America and many other countries of emerging economies.     

Electrocatalysis of As(III) oxidation by cobalt oxide nanoparticles: measurement and modeling the effect of nanoparticle amount on As(III) oxidation potential

Journal of Solid State Electrochemistry - The performance of electrodes modified with electrochemically generated cobalt oxide nanoparticles for the oxidation of As(III) species was investigated by...