Month: December 2022

Huang, Peng published the artcileAsymmetrically Substituted Phthalocyanines as Dopant-Free Hole Selective Layers for Reliability in Perovskite Solar Cells, Safety of Phthalonitrile, the main research area is metal phthalocyanines perovskite solar cell.

Dopant-free metal phthalocyanines are viable alternatives to the classical 2,2′,7,7′-tetrakis-(N,N-di-p-methoxyphenylamine)-9,9′-spirobifluorene (Spiro-OMeTAD) in perovskite solar cells (PSCs), due to their appealing optoelec. properties and chem. stability. However, low carrier concentration, transportability, and narrow band gap limit their application. Here, we designed and investigated six innovative asym. substituted metal phthalocyanines (MPcs, M = Zn or Cu), and established the correlation among the electronic structure, charge carrier transfer parameter, and core metal/substitutions in MPcs by transient absorption spectroscopy and ESR. We probed the charge transport properties of ZnPcs including their carrier lifetime, diffusion coefficient, and diffusion length by transient absorption spectroscopy. We noted that ZnPcAE presents a longer diffusion length (1.94 nm) than the control ZnPcTB4 (0.80 nm), which is advantageous for reducing charge recombination and gives a higher power conversion efficiency in the fabricated PSCs. Importantly, the devices with MPcs yielded improved stability under multistress conditions. Our work provides a mol. guideline for designing MPcs and their application as dopant-free hole-transporting materials for perovskite solar cell fabrication.

ACS Applied Energy Materials published new progress about Contact angle. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Safety of Phthalonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Czyzyk, D. J. published the artcileStructure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors, Name: 2-Aminobenzonitrile(Flakes or Chunks), the main research area is structure preparation thymidylate synthase inhibitor cryptosporidiosis; Antifolate; Cryptosporidium hominis; SAR study; Thymidylate synthase; X-ray crystallography.

Cryptosporidiosis is a human gastrointestinal disease caused by protozoans of the genus Cryptosporidium, which can be fatal in immunocompromised individuals. The essential enzyme, thymidylate synthase (TS), is responsible for de novo synthesis of deoxythymidine monophosphate. The TS active site is relatively conserved between Cryptosporidium and human enzymes. In previous work, we identified compound 1, (2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidin-methyl-phenyl-L-glutamic acid), as a promising selective Cryptosporidium hominis TS (ChTS) inhibitor. In the present study, we explore the structure-activity relationship around 1 glutamate moiety by synthesizing and biochem. evaluating the inhibitory activity of analogs against ChTS and human TS (hTS). X-Ray crystal structures were obtained for compounds bound to both ChTS and hTS. We establish the importance of the 2-phenylacetic acid moiety methylene linker in optimally positioning compounds 23, 24, and 25 within the active site. Moreover, through the comparison of structural data for 5, 14, 15, and 23 bound in both ChTS and hTS identified that active site rigidity is a driving force in determining inhibitor selectivity.

European Journal of Medicinal Chemistry published new progress about Coccidiostats. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Name: 2-Aminobenzonitrile(Flakes or Chunks).

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Verevkin, Sergey P. published the artcileMolecular versus ionic liquids: Development of a thermodynamic framework for predicting vaporization thermodynamics, SDS of cas: 100-70-9, the main research area is mol ionic liquid vaporization thermodn framework development.

Ionic liquids based on the pyridinium and quinolinium cations show good result in desulfurization of fuels. The knowledge of their vaporisation thermodn. is of practical importance. The standard molar enthalpies of vaporization of pyridinium based ionic liquids were derived from the vapor pressure temperature dependences measured by the quartz-crystal microbalance method. We have collected available primary exptl. results on vapor pressures, and enthalpies of phase transitions (solid-solid, crystal-gas, and liquid-gas) of analogus mol. species – substituted pyridines and quinolines. These data were evaluated using the structure-property correlations. The consistent sets of evaluated thermodn. data on the mol. and ionic liquids were used to develop the ′′centerpiece′′ based group-additivity method for predicting enthalpies of vaporization of mol. and ionic compounds The general transferability of the contributions to the enthalpy of vaporization from the mol. liquids to the ionic liquid has been established.

Journal of Molecular Liquids published new progress about Boiling point. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, SDS of cas: 100-70-9.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Sanchez-Parra, Elisabet published the artcileAre cyanotoxins the only toxic compound potentially present in microalgae supplements? Results from a study of ecological and non-ecological products, Formula: C6H4N2, the main research area is cyanotoxin microalgae toxic compound supplement ecol product; anatoxins; bacteria; cyanotoxins; fungi; heavy metals; microalgae supplements; microcystins.

Food supplements with microalgae are becoming increasingly abundant and can be easily found anywhere. The most popular products are based on cyanophytes, such as Aphanizomenon flos-aquae, Arthrospira platensis and Limnospira maxima, or on chlorophytes, such as Chlorella or Haematoccus. Although they are all advertised as being very beneficial for health, these products might be harmful because they may contain cyanotoxins and other contaminants, and no information on production methods or strain origins is usually provided. While legislation on the presence of microcystins in waters for different uses is clear, toxicol. analyses are not compulsory for food supplements, nor for analyzing anatoxins. Given the potential risk of eating contaminated food, cyanotoxins, heavy metals and the presence of other contaminant organisms were analyzed in 10 microalgae food supplements. Microcystin-LR and anatoxin-a were detected in three analyzed products, and in both cyanophyte- and chlorophyte-based products. The light microscope study revealed the presence of different potentially harmful microbial contaminants. The ICP (OES) analyses detected high concentrations of some heavy metals, especially Pb. The results emphasize the need to promote the better control of food products containing microalgae, and to develop standard methodologies to analyze cyanotoxins and potential toxic compounds to protect consumer health.

Toxins published new progress about Aphanizomenon. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, Formula: C6H4N2.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Musyoka, Thommas published the artcileSouth African abietane diterpenoids and their analogs as potential antimalarials: novel insights from hybrid computational approaches, SDS of cas: 100-70-9, the main research area is Plasmodium abietane diterpenoid antimalarial agent computational method; binding free energy; docking; dynamic residue interaction network; falcipains; molecular dynamics simulation.

Here, we utilize in silico approaches to screen 628 compounds from the South African natural sources to identify potential hits that can selectively inhibit the plasmodial proteases. Using docking studies, seven abietane diterpenoids, binding strongly to the plasmodial proteases, and three addnl. analogs from PubChem were identified. Important residues involved in ligand stabilization were identified for all potential hits through binding pose anal. and their energetic contribution determined by binding free energy calculations The identified compounds present important scaffolds that could be further developed as plasmodial protease inhibitors. Previous laboratory assays showed the effect of the seven diterpenoids as antimalarials. Here, for the first time, we demonstrate that their possible mechanism of action could be by interacting with falcipains and their plasmodial homologs. Dynamic residue network (DRN) anal. on the plasmodial proteases identified functionally important residues, including a region with high betweenness centrality, which had previously been proposed as a potential allosteric site in FP-2.

Molecules published new progress about Antimalarials. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, SDS of cas: 100-70-9.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Goyal, Vishakha published the artcileCarbon-Supported Cobalt Nanoparticles as Catalysts for the Selective Hydrogenation of Nitroarenes to Arylamines and Pharmaceuticals, Quality Control of 1885-29-6, the main research area is carbon supported cobalt nanoparticle preparation hydrogenation catalyst; arylamine preparation hydrogenation catalyst nitroarene.

Chemoselective hydrogenation of nitroarenes under industrially viable conditions is one of the attractive reaction for chem., pharma, and pesticide industries. Herein, we report a reusable, stable, and renewable carbon-supported cobalt nanocatalyst (Co/MA-800) for the chemoselective reduction of structurally diverse nitroarenes with mol. hydrogen. The Co/MA-800 nanocatalyst was prepared via simple and straightforward carbonization of macroalgae and characterized by transmission electron microscopy, X-ray diffraction, XPS, H2-temperature programmed reduction, N2 adsorption-desorption, and Raman spectroscopy. The cobalt content in Co/MA-800 is determined by inductively coupled plasma-at. emission spectroscopy anal. Furthermore, we show the hydrogenation of four marketed nitro pharmaceuticals that were selectively transformed to the resp. primary anilines in excellent yields. We also demonstrate the synthesis of two industrially relevant key pharma intermediates on the ~1 g scale, which are further employed in the preparation of drug compounds such as Linezolid and Tizanidine. The Co/MA-800 nanocatalyst was also active for the reductive amination of benzaldehyde and nitroarenes to achieve imines in good yields. In addition, the Co/MA-800 nanocatalyst is recycled 5 times without significant drop in catalytic activity.

ACS Applied Nano Materials published new progress about Algae, macro-. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Quality Control of 1885-29-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Ansel, Annabel Q. published the artcileCombined Cyanoborylation, C-H Activation Strategy for Styrene Functionalization, Safety of 2-Aminobenzonitrile(Flakes or Chunks), the main research area is styrene multicomponent copper catalyst borylation cyanation regioselective acetoxylation; diarylethane preparation.

A one-pot multicomponent copper-catalyzed protocol for borylation/ortho-cyanation of styrene derivatives followed by a Suzuki-Miyaura coupling provides a platform to explore the factors that control the selectivity between distal or proximal functionalization of arenes. The development of divergent nitrile-directed C-H functionalization (acetoxylation, pivalation, and methoxylation) offers an effective approach to rapidly increase synthetic complexity. Finally, the development of a mild reductive decyanation allows a traceless method to access functionalized biaryl motifs.

Organic Letters published new progress about Acetoxylation. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Safety of 2-Aminobenzonitrile(Flakes or Chunks).

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Yilmaz, Yusuf published the artcileSynthesis and spectroscopic characterization of new phthalocyanine derivatives: application as photocatalysts for the degradation of Orange G, Formula: C8H4N2, the main research area is phthalocyanine photocatalyst OrangeG degradation.

New derivatives of 2(3),9(10),16(17),23(24)-tetrakis-(6-methylpyridin-2-yloxy)phthalocyanine (Pc) (2b, 2c, and 2d) were synthesized and their structures were characterized by elemental anal., IR, 1 H NMR, and high-resolution mass spectrometry. The spectral results were in line with the proposed structures. The photodegradation of Orange G (OG) dye in DMSO by the Pc derivatives was investigated. The compounds showed relatively high photodegradation rates that increased with increasing size of the central atoms. The Pc photodegradation rates showed fair correlation with the singlet oxygen generation efficiencies (φΔ) . The observed rate constants were higher than the values already reported for other Pcs in the literature for the photodegradation of OG in aqueous media.

Turkish Journal of Chemistry published new progress about Photocatalysts. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Formula: C8H4N2.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Dias, David M. published the artcileIs NMR Fragment Screening Fine-Tuned to Assess Druggability of Protein-Protein Interactions?, Safety of 4-(5-Oxazolyl)benzonitrile, the main research area is NMR screening protein; NMR fragment screening; binding affinity; druggability; protein−protein interactions.

Modulation of protein-protein interactions (PPIs) with small mols. has been hampered by a lack of lucid methods capable of reliably identifying high-quality hits. In fragment screening, the low ligand efficiencies associated with PPI target sites pose significant challenges to fragment binding detection. Here, we investigate the requirements for ligand-based NMR techniques to detect rule-of-three compliant fragments that form part of known high-affinity inhibitors of the PPI between the von Hippel-Lindau protein and the alpha subunit of hypoxia-inducible factor 1 (pVHL:HIF-1α). Careful triaging allowed rescuing weak but specific binding of fragments that would otherwise escape detection at this PPI. Further structural information provided by saturation transfer difference (STD) group epitope mapping, protein-based NMR, competitive isothermal titration calorimetry (ITC), and X-ray crystallog. confirmed the binding mode of the rescued fragments. Our findings have important implications for PPI druggability assessment by fragment screening as they reveal an accessible threshold for fragment detection and validation.

ACS Medicinal Chemistry Letters published new progress about Drug screening. 87150-13-8 belongs to class nitriles-buliding-blocks, name is 4-(5-Oxazolyl)benzonitrile, and the molecular formula is C10H6N2O, Safety of 4-(5-Oxazolyl)benzonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Zhao, Yun-Xiu published the artcileBioinformatics of a novel nitrile hydratase gene cluster of the N2-fixing bacterium Microvirga flocculans CGMCC 1.16731 and characterization of the enzyme, Application of Picolinonitrile, the main research area is nitrile hydratase PnhF Microvirga structure neonicotinoid insecticide bioremediation; enzymatic mechanism; flonicamid; gene structure.

Microvirga flocculans CGMCC 1.16731 can degrade many cyano group-containing neonicotinoid insecticides. Here, its genome was sequenced, and a novel nitrile hydratase gene cluster was discovered in a plasmid. The NHase gene cluster (pnhF) has gene structure β-subunit 1, α-subunit, and β-subunit 2, which is different from previously reported NHase gene structures. Phylogenetic anal. of α-subunits indicated that NHases containing the three subunit (β1αβ2) structure are independent from NHases containing two subunits (αβ). PnhF was successfully expressed in Escherichia coli, and the purified PnhF could convert the nitrile-containing insecticide flonicamid to N-(4-trifluoromethylnicotinoyl)glycinamide. The enzymic properties of PnhF were investigated using flonicamid as a substrate. Homol. models revealed that amino acid residue β1-Glu56 may strongly affect the catalytic activity of PnhF. This study expands our understanding of the structures and functions of NHases and the enzymic mechanism of the environmental fate of flonicamid.

Journal of Agricultural and Food Chemistry published new progress about Bioremediation. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, Application of Picolinonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts