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Abstract: Novel nitro (3a?3f)- and amino (4a?4f and 5a?5f)-substituted 2-benzimidazolyl and 2-benzothiazolyl benzo[b]thieno-2-carboxamides were designed and synthesized as potential antibacterial agents. The antibacterial activity of these compounds has been evaluated against Gram-positive (Staphylococcus aureus and Enterococcus faecalis) and Gram-negative bacteria (Escherichia coli and Moraxella catarrhalis). The most promising antibacterial activity was observed for the nitro- and amino-substituted benzimidazole derivatives 3a, 4a, 5a and 5b with MICs 2?8 mu g/mL. Additionally, compounds with inferior antibacterial activity were further tested for their antiproliferative activity in vitro against three human cancer cell lines. Amino-substituted benzothiazole hydrochloride salt 5d displayed the most pronounced and selective activity against the MCF-7 cell line with an IC 50 of 40 nM. Furthermore, DNA binding experiments of selected derivatives indicated that DNA cannot be considered as a primary biological target for this type of compounds. Graphical Abstract: [Figure not available: see fulltext.].

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Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

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Background: The synthesis of a variety of bisheterocyclic compounds has received a great attention not only as main chain polymers but also because many biologically active natural and synthetic products have molecular symmetry. In the synthesis of bisheterocyclic, researchers tried to extend the existing method by using a broad range of protocols to improve the various scope and limitations regarding their yield, purity and mostly on the various biological applications. Objective: The significance of this review lies in the fact that bisheterocycles reported here display diverse chemical, structural and biological properties which makes them potential candidates for the further investigations. Conclusion: This review article is associated with the study of the synthesis and varied applications of different bisheterocycles. These compounds have been built around the variety of intermediate chains such aliphatic, olefinic, alkynic and aromatic linkers. The presence of two heterocyclic moieties together in the same molecule either symmetrically or non-symmetrically has been found to influence the biological profiles of the resultant bis organic molecules. So, there is plenty of scope upon the development of the new bisheterocyclic in order to investigate the effect of the length and flexibility of the linkers upon their biological and other properties.

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Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

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The high overtone spectra of liquid isoxazole and thiazole, two five-membered heterocyclic molecules with different aromaticity characters, have been investigated in the C-H stretching region by visible absorption spectroscopy. The local-mode model describes satisfactorily the C-H stretching vibrations at the fifth and sixth quanta of excitation, where the localized character is increased. Each overtone band generally displays a number of peaks corresponding to the different types of C-H oscillators. Comparison between the overtone spectra of the parent molecules and those of the methyl derivatives provided sufficient information for a conclusive assignment of the progressions. Deconvolution of the fifth overtone bands gave further evidence regarding the shape and the width of the distinct peaks. Anharmonicity values of the overtone vibrations, C-H bond lengths, and force constants were obtained from the local-mode analysis and discussed in comparison with the results obtained from the normal-mode approximation. A correlation between overtone frequencies and chemical shifts in proton magnetic resonance, generally observed in aromatic compounds, has been found only for thiazole, whose aromaticity is responsible for a significant electron current in the ring.

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In this work, a novel synthetic methodology for the one-pot preparation of isoxazoles directly from the reaction of calcium carbide with aldoximes is reported. Calcium carbide acts as a safe and inexpensive acetylene source and, in addition, as a source of the Ca(OH)2 base to enable the generation of nitrile oxide. Various 3-substituted isoxazoles were synthesized from the corresponding aldoximes in good yields (up to 95%) and a series of new deuterated 4,5-dideuteroisoxazoles were prepared.

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Theories about the origin of life require chemical pathways that allow formation of life?s key building blocks under prebiotically plausible conditions. Complex molecules like RNA must have originated from small molecules whose reactivity was guided by physico-chemical processes. RNA is constructed from purine and pyrimidine nucleosides, both of which are required for accurate information transfer, and thus Darwinian evolution. Separate pathways to purines and pyrimidines have been reported, but their concurrent syntheses remain a challenge. We report the synthesis of the pyrimidine nucleosides from small molecules and ribose, driven solely by wet-dry cycles. In the presence of phosphate-containing minerals, 5?-mono- and diphosphates also form selectively in one-pot reactions. The pathway is compatible with purine synthesis, allowing the concurrent formation of all Watson-Crick bases.

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Based on the current economic and environmental analysis of the textile waste streams, textile waste alone can be a promising source of renewable energy. To realize that, catalyst-supported pyrolysis was used in the present research to treat textile waste and convert it into value-added energy carriers while attempting to minimize consumption of consumable chemicals (catalysts) and pyrolysis time and maximize the yield of valuable bio-oil and gases (Methane and Hydrogen). Pyrolysis was conducted on waste jeans (a major fraction of textile waste, rich in cellulose/cotton) with different dye colors (black and blue) and dye-originating heavy metals (used as a self-catalysts). Waste jeans of both colors were pyrolyzed in original condition and after acid leaching to remove the heavy metals for comparison. Also, the pyrolysis experiments were performed according to Technology Readiness Levels (TRL) concept, particularly in laboratory and pilot scale phases. At the first phase, Differential thermal analysis/Thermogravimetric analysis/3D-Fourier-Transform Infrared spectroscopy was employed to simulate the pyrolysis on a lab scale (fundamental level of TRL) and study the thermal and chemical decomposition of the selected samples up to 800 C. At the second stage, a pilot pyrolysis plant was built (based on the fundamental results received from lab scale) to simulate the industrial energy conversion conditions and obtain the data needed to apply the developed approach at industrial scale. The developed plant consisted of four units: pyrolysis reactor (capacity 300 g, Nitrogen ambient, and max. temp. 800 C), gas purification unit, instantaneous gas composition analysis unit (to study the effect of pyrolysis temperature on the generated Oxygen, Nitrogen, Carbon Monoxide, Carbon dioxide, Methane, and Hydrogen gases), and gas products collection unit. The pyrolysis products were analyzed using Gas Chromatography?Mass Spectrometry, Fourier-Transform Infrared Spectroscopy, elemental analysis, and Scanning Electron Microscope- Energy-dispersive X-ray Spectroscopy. The results showed that the developed technology successfully converted more than 82% of the feedstock into liquid-gas products and that the untreated feedstock had effective bio-oil yield 36?37.6% (depending on the composition of self-catalysts), which was ?20% higher compared to the treated batches; 18% reduction in pyrolysis time of untreated feedstock was achieved as well.

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Isoxazole – Wikipedia,
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Making use of computational approaches like virtual screening of compound libraries are essential steps in drug discovery mission. Several thousands of ligands and their analogs need to be computationally modeled and tested during early stages of drug discovery in order to identify the best molecule with desired characteristics against the target protein which causing the disease. Manual sketching of ligands and their analogs is a time consuming approach with high degree of human errors involved. eAnalogs is a novel computational algorithm to override the manual methods. eAnalogs is a fast, reliable web-accessible software for construction of automated ligand analog libraries. The algorithm is based on simple random sample statistical approach to create each analog of pre-defined atoms or functional groups with equal selection probability. The de novo ligand design tool helps medicinal chemists to rapidly and accurately generate hundreds of analogs from basic 2-dimensional chemical scaffold. The algorithm is capable of generating multiple analogs from single input chemical structure by adding user-defined atoms, functional groups and ring structures to the selected positions in a combinatorial manner. Software allows users to download result library in PDF and Structure Data Formats (SDF) that can be further used for processing virtual High Throughput Screening (vHTS), Quantitative Structure-Activity Relationship (QSAR), Lead Identification and Optimization techniques.

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Aza-Michael adducts are obtained in excellent yields by the conjugate addition of nucleophilic reagents with alpha,beta-unsaturated substrates such as methyl methacrylate (MMA), which were obtained from degradation poly(methyl methacrylate) plastic wastes using green energy source and were used as usuful precoursors for the synthesis of novel heterocycles, such as pyrazole, isochromene, quinolone, and amino isoxazole. Density functional theory (DFT) calculations at the B3LYP/6-311G level of theory have been carried out to investigate the stability of isochromene and quinolone. Moreover, HOMO and LUMO energy, total energy, and atomic Mulliken charges were calculated. The dipole moment and orientation of the two p-isoelectronic isochromene 15 and quinolone 20d have been also measured and their interactions with aromatic aldehydes to form isochromene 15 and quinolone 20d have been studied.

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Tetranuclear Fe clusters have been synthesized bearing a terminal FeIII-oxo center stabilized by hydrogen-bonding interactions from pendant (tert-butylamino)pyrazolate ligands. This motif was supported in multiple Fe oxidation states, ranging from [FeII2FeIII2] to [FeIII4]; two oxidation states were structurally characterized by single-crystal X-ray diffraction. The reactivity of the FeIII-oxo center in proton-coupled electron transfer with X-H (X = C, O) bonds of various strengths was studied in conjunction with analysis of thermodynamic square schemes of the cluster oxidation states. These results demonstrate the important role of distal metal centers in modulating the reactivity of a terminal metal-oxo.

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Parasitic nematodes infect hundreds of millions of people and farmed livestock. Further, plant parasitic nematodes result in major crop damage. The pipeline of therapeutic compounds is limited and parasite resistance to the existing anthelmintic compounds is a global threat. We have developed an INVertebrate Automated Phenotyping Platform (INVAPP) for high-throughput, plate-based chemical screening, and an algorithm (Paragon) which allows screening for compounds that have an effect on motility and development of parasitic worms. We have validated its utility by determining the efficacy of a panel of known anthelmintics against model and parasitic nematodes: Caenorhabditis elegans, Haemonchus contortus, Teladorsagia circumcincta, and Trichuris muris. We then applied the system to screen the Pathogen Box chemical library in a blinded fashion and identified compounds already known to have anthelmintic or anti-parasitic activity, including tolfenpyrad, auranofin, and mebendazole; and 14 compounds previously undescribed as anthelmintics, including benzoxaborole and isoxazole chemotypes. This system offers an effective, high-throughput system for the discovery of novel anthelmintics.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem