Day: November 14, 2022

Scoville, David K. published the artcilePolybrominated Diphenyl Ethers and Gut Microbiome Modulate Metabolic Syndrome-Related Aqueous Metabolites in Mice, Application In Synthesis of 104-01-8, the main research area is gut microbiome polybrominated diphenyl ether metabolic syndrome aqueous metabolite.

Polybrominated di-Ph ethers (PBDEs) are persistent environmental toxicants associated with increased risk for metabolic syndrome. Intermediary metabolism is influenced by the intestinal microbiome. To test the hypothesis that PBDEs reduce host-beneficial intermediary metabolites in an intestinal microbiome-dependent manner, nine-week old male conventional (CV) and germ-free (GF) C57BL/6 mice orally gavaged once daily with vehicle, BDE-47, or BDE-99 (100μmol/kg) for four-days. Intestinal microbiome (16S rDNA sequencing), liver transcriptome (RNA-Seq), and intermediary metabolites in serum, liver, as well as small and large intestinal contents (SIC and LIC; LC-MS) were examined Changes in intermediary metabolite abundances in serum, liver, and SIC, were observed under basal conditions (CV vs. GF mice) and by PBDE exposure. PBDEs altered the largest number of metabolites in the LIC; most were regulated by PBDEs in GF conditions. Importantly, intestinal microbiome was necessary for PBDE-mediated decreases in branched chain and aromatic amino acid metabolites including 3-indolepropionic acid, a tryptophan metabolite recently shown to be protective against inflammation and diabetes. Gene-metabolite networks revealed a pos. association between the hepatic glycan synthesis gene alpha-1,6-mannosyltransferase (Alg12) mRNA and mannose which are important for protein glycosylation. Glycome changes have been observed in patients with metabolic syndrome. In LIC of CV mice, 23 bacterial taxa were regulated by PBDEs. Correlations of certain taxa with distinct serum metabolites further highlight a modulatory role of the microbiome in mediating PBDE effects. In summary, PBDEs impact intermediary metabolism in an intestinal microbiome-dependent manner, suggesting that dysbiosis may contribute to PBDE-mediated toxicities including metabolic syndrome.

Drug Metabolism & Disposition published new progress about Carnitines Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Application In Synthesis of 104-01-8.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Clark, Caitlin published the artcileEffects of time and temperature during melanging on the volatile profile of dark chocolate, Formula: C13H16O, the main research area is dark chocolate temperature melanging volatile profile.

Chocolate made from small-batch production is known for distinct sensory properties that differentiate its products from large-scale production Specifically, small-batch processing includes a melanging step, a chocolate refining (a process involving time and temperature to refine texture and flavor) process that occurs in a stone wet-grinder. Chocolatiers understand that melanging is essential to flavor and overall quality, however the influence of melanging on the aroma chem. of the finished chocolate is anecdotal and largely uncharacterized. Here, we evaluated the effects of time and temperature of melanging on the volatile chem. of the finished chocolate. Specifically, chocolate aroma was profiled using HS/SPME-GC-MS for three different time and temperature combinations. A total of 88 compounds were annotated by mass spectrometry and included a diverse set of chem. classes such as pyrazines, aldehydes, terpenes, alcs., esters, and ketones. Anal. of variance (ANOVA), principal component anal. (PCA), and partial least squares anal. (PLS) revealed that the overall aroma profile was influenced by the type of melanging, and time had a greater effect than temperature Example compounds affected by time include 2-methylpropanal, di-Me sulfide, and benzaldehyde. Particle size was also measured for each sample. Majority particle size was found to be below 25 μ generally at all time points beyond 8 h. Anal. showed significant p-values for the temperature variable for several compounds, but significant p-values for the time variable were apparent for a greater number of compounds For compounds which showed dependency on both time and temperature, the p-value for the time variable was much smaller in most cases. Both PCA and OPLS analyses suggested the same trends. These data support that time is a critical factor in determining the aroma chem. of chocolate and affects a diverse set of known flavor active compounds

Scientific Reports published new progress about Aldehydes Role: BUU (Biological Use, Unclassified), BIOL (Biological Study), USES (Uses). 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Formula: C13H16O.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Wolf, Leif published the artcileTracking artificial sweeteners and pharmaceuticals introduced into urban groundwater by leaking sewer networks, Recommanded Product: Diatrizoic Acid, the main research area is monitoring artificial sweetener pharmaceutical urban groundwater pollution; sewer leak pharmaceutical artificial sweetener pollution urban groundwater.

There is little quant. information on temporal trends of pharmaceuticals and other emerging pollutants, including artificial sweeteners, in urban groundwater and their suitability as tracers to aid in urban water management. This work monitored pharmaceuticals and artificial sweeteners for 6 years in a shallow urban groundwater body along with conventional wastewater tracers in an observation well network specifically constructed to assess sewer leaks. Of 71 substances screened, 24 were determined at greater than anal. detection limits. The most frequent compounds were the iodinated x-ray contrast medium, amidotrizoic acid (35.3%), the anticonvulsant, carbamazepine (33.3%), and the artificial sweetener acesulfame (27.5%); all other substances occurred in <10% of screened wells. Results from a group of specifically constructed focus wells within 10 m of defective sewers confirmed sewer leaks as a major entrance pathway to groundwater. Pharmaceutical and artificial sweetener spatial distribution corresponded well with pipeline leakage model predictions, which operate on optical sewer condition monitoring data and hydraulic information. Correlations between carbamazepine, iodinated X-ray contrast media, and artificial sweetener concentrations were weak to non-existent. Peak concentrations of ≤4130 ng/L amidotrizoic acid were observed in groundwater downstream from a local hospital. Anal. of 168 samples for amidotrizoic acid, collected on 5 dates, did not show significant temporal trends for years 2002-2008, despite changed recommendations in the medical use of amidotrizoic acid. Detailed results showed that current mass balance approaches for urban groundwater bodies must be adapted to reflect spatially distributed leaks and variable wastewater composition in addition to lateral and horizontal groundwater fluxes. Science of the Total Environment published new progress about Drugs. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Recommanded Product: Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Solomonov, Boris N. published the artcileAn approach for the calculation of vaporization enthalpies of aromatic and heteroaromatic compounds at 298.15 K applicable to supercooled liquids, Recommanded Product: 1,3-Dimethoxybenzene, the main research area is aromatic heteroaromatic compound supercooled liquid vaporization enthalpy calculation.

An approach for the calculation of the vaporization enthalpies of aromatic and heteroaromatic compounds at T = 298.15 K with accuracy competitive with experiment was proposed. The vaporization enthalpies may be calculated from the solution enthalpies of liquid and solvation enthalpies in benzene. The solution enthalpies of liquids were shown to be constant within a given type of aromatic compounds For a set of 67 liquid and 41 solid aromatic and heteroaromatic compounds not capable of intermol. hydrogen bonding, it was exptl. demonstrated that the solution enthalpies of liquids or supercooled liquids in benzene were equal to 1 ± 1 kJ·mol-1. The way to consider intermol. hydrogen bonding, e.g., in phenol, aniline, pyrrole derivatives, was also proposed. The methods for solvation enthalpy calculation were proposed previously. The calculated and literature vaporization enthalpies values of 415 aromatic and heteroaromatic compounds were compared. Average absolute deviation amounted to 1.3 kJ·mol-1. The proposed approach is especially valuable for calculation of the vaporization enthalpies of low-volatile compounds, including those solid at T = 298.15 K.

Journal of Molecular Liquids published new progress about Calculators. 151-10-0 belongs to class isoquinoline, name is 1,3-Dimethoxybenzene, and the molecular formula is C8H10O2, Recommanded Product: 1,3-Dimethoxybenzene.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Kuckelkorn, Jochen published the artcileA hierarchical testing strategy for micropollutants in drinking water regarding their potential endocrine-disrupting effects-towards health-related indicator values, Quality Control of 117-96-4, the main research area is endocrine disrupting chem drinking water micropollutant hierarchical testing HRIV; Bioassays; Drinking water; Endocrine effects; Risk assessment; Testing strategy.

In Germany, micropollutants that (may) occur in drinking water are assessed by means of the health-related indicator value (HRIV concept), developed by the German Federal Environment Agency. This concept offers five threshold values (≤ 0.01 to ≤ 3μg l-1) depending on availability and completeness of data regarding genotoxicity, neurotoxicity, and germ cell-damaging potential. However, the HRIV concept is yet lacking integration of endocrine disruptors as one of the most prominent toxicol. concerns in water bodies, including drinking water. Thresholds and proposed bioassays hence urgently need to be defined. Since endocrine disruption of ubiquitary chems. as pharmaceuticals, industrial byproducts, or pesticides is a big issue in current ecotoxicol., the aim of this study was to explore endocrine effects, i.e., estrogenic and androgenic effects, as an important, addnl. toxicol. mode of action for the HRIV concept using a hierarchical set of well-known but improved bioassays. Results indicate that all of the 13 tested substances, industrial chems. and combustion products (5), pharmaceuticals and medical agents (4), and pesticides and metabolites (4), have no affinity to the estrogen and androgen receptor in human U2OS cells without metabolic activation, even when dosed at their water solubility limit, while in contrast some of these substances showed estrogenic effects in the RYES assay, as predicted in pre-test QSAR anal. Using a specifically developed S9-mix with the U2OS cells, those micropollutants, i.e., Benzo[a]pyrene, 2,4-Dichlorophenol, 3,3-Dichlorbenzidin, 3,4-Dichloranilin, and diclofenac, they show estrogenic effects at the same concentration range as for the yeast cells. Three of the drinking water-relevant chems., i.e., atrazine, tributyltin oxide, and diclofenac, caused effects on hormone production in the H295R assay, which can be correlated with changes in the expression of steroidogenic genes. One chem., 17α-Ethinylestradiol, caused an estrogenic or anti-androgenic effect in the reproduction test with Potamopyrgus antipodarum. Considering these results, a proposal for a test strategy for micropollutants in drinking water regarding potential endocrine effects (hormonal effects on reproduction and sexual development) will be presented to enhance the existing HRIV concept.

Environmental Science and Pollution Research published new progress about Animal gene Role: BSU (Biological Study, Unclassified), BIOL (Biological Study) (CYP17A1). 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Quality Control of 117-96-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Xu, Ruting published the artcileA rapid access to aliphatic sulfonyl fluorides, Formula: C9H10O3, the main research area is vinylsulfonyl fluoride tertiary carboxylic acid Eosin photochem decarboxylative fluorosulfonylethylation; alkyl sulfonyl fluoride preparation.

A facile and general approach for the synthesis of aliphatic sulfonyl fluorides via visible-light-mediated decarboxylative fluorosulfonylethylation was presented. The method is based on abundant carboxylic acid feed stock, applicable to various alkyl carboxylic acids including primary, secondary and tertiary acids and is also suitable for the modification of natural products like amino acids, peptides, as well as drugs, forging a rapid, metal-free approach to build sulfonyl fluoride compound libraries of considerable structural diversity. Further diversification of the SO2F-containing products was also demonstrated, which allows for access to a range of pharmaceutically important motifs such as sultam, sulfonate and sulfonamide.

Nature Communications published new progress about Carboxylic esters Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Formula: C9H10O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Estrada, Carl D. published the artcileEnantioselective Desymmetrization of 2-Aryl-1,3-propanediols by Direct O-Alkylation with a Rationally Designed Chiral Hemiboronic Acid Catalyst That Mitigates Substrate Conformational Poisoning, Recommanded Product: 4-Methoxyphenylacetic acid, the main research area is diol benzyl halide boron acid catalyst enantioselective alkylation desymmetrization; alc preparation.

Enantioselective desymmetrization by direct monofunctionalization of prochiral diols is a powerful strategy to prepare valuable synthetic intermediates in high optical purity. Boron acids can activate diols toward nucleophilic additions; however, the design of stable chiral catalysts remains a challenge and highlights the need to identify new chemotypes for this purpose. Herein, the discovery and optimization of a bench-stable chiral 9-hydroxy-9,10-boroxarophenanthrene catalyst is described and applied in the highly enantioselective desymmetrization of 2-aryl-1,3-diols using benzylic electrophiles under operationally simple, ambient conditions. Nucleophilic activation and discrimination of the enantiotopic hydroxy groups on the diol substrate occurs via a defined chair-like six-membered anionic complex with the hemiboronic heterocycle. The optimal binaphthyl-based catalyst 1g features a large aryloxytrityl group to effectively shield one of the two prochiral hydroxy groups on the diol complex, whereas a strategically placed “”methyl blocker”” on the boroxarophenanthrene unit mitigates the deleterious effect of a competing conformation of the complexed diol that compromised the overall efficiency of the desymmetrization process. This methodol. affords monoalkylated products in enantiomeric ratios equal or over 95:5 for a wide range of 1,3-propanediols with various 2-aryl/heteroaryl groups.

Journal of the American Chemical Society published new progress about Alkylation catalysts, stereoselective. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Recommanded Product: 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Moritz, Amy E. published the artcileDiscovery, Optimization, and Characterization of ML417: A Novel and Highly Selective D3 Dopamine Receptor Agonist, Category: isoquinoline, the main research area is D3R agonists ML417 beta arrestin G protein neurodegeneration pharmacokinetics.

To identify novel D3 dopamine receptor (D3R) agonists, we conducted a high-throughput screen using a β-arrestin recruitment assay. Counterscreening of the hit compounds provided an assessment of their selectivity, efficacy, and potency. The most promising scaffold was optimized through medicinal chem. resulting in enhanced potency and selectivity. The optimized compound, ML417 (20)(I), potently promotes D3R-mediated β-arrestin translocation, G protein activation, and ERK1/2 phosphorylation (pERK) while lacking activity at other dopamine receptors. Screening of ML417 against multiple G protein-coupled receptors revealed exceptional global selectivity. Mol. modeling suggests that ML417 interacts with the D3R in a unique manner, possibly explaining its remarkable selectivity. ML417 was also found to protect against neurodegeneration of dopaminergic neurons derived from iPSCs. Together with promising pharmacokinetics and toxicol. profiles, these results suggest that ML417 is a novel and uniquely selective D3R agonist that may serve as both a research tool and a therapeutic lead for the treatment of neuropsychiatric disorders.

Journal of Medicinal Chemistry published new progress about Dopaminergic neuron. 5961-59-1 belongs to class isoquinoline, name is 4-Methoxy-N-methylaniline, and the molecular formula is C8H11NO, Category: isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Zhao, Lanxiao published the artcileCalcium-Catalyzed Dehydrogenative Silylation of Aromatic Ethers with Hydrosilane, Name: 1,3-Dimethoxybenzene, the main research area is calcium benzyl complex catalyzed dehydrogenative silylation aromatic ether hydrosilane; scorpionate supported calcium benzyl ether complex preparation crystal structure; mol structure scorpionate supported calcium benzyl ether complex; silyl substituted aromatic ether derivative preparation.

The catalytic regioselective C-H silylation of a wide range of alkoxy-substituted benzene derivatives with primary hydrosilane was achieved using scorpionate-supported Ca benzyl complex [(TpAd,iPr)Ca(p-CH2C6H4Me)(THP)] (1) (TpAd,iPr = hydrotris(3-adamantyl-5-isopropylpyrazolyl)borate, THP = tetrahydropyran) as the precatalyst. This protocol offers an atom-efficient and straightforward method for the synthesis of a variety of silyl-substituted aromatic ether derivatives without a H acceptor and free of transition metal. Ca anisyl complexes [(TpAd,iPr)Ca(o-MeO-m-Br-C6H3)] (5) and [(TpAd,iPr)Ca(o-Me-OCH2C6H4)] (6), proposed as the catalytic reaction intermediates, were isolated and structurally characterized.

ACS Catalysis published new progress about Benzenoid aromatic compounds Role: RCT (Reactant), RACT (Reactant or Reagent). 151-10-0 belongs to class isoquinoline, name is 1,3-Dimethoxybenzene, and the molecular formula is C8H10O2, Name: 1,3-Dimethoxybenzene.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Marrakchi, Mouna published the artcileA new concept of olfactory biosensor based on interdigitated microelectrodes and immobilized yeasts expressing the human receptor OR17-40, Product Details of C11H12O3, the main research area is olfactory biosensor interdigitated microelectrode Saccharomyces receptor OR1740 gene.

This work shows the feasibility of an olfactory biosensor based on the immobilization of Saccharomyces cerevisiae yeast cells genetically modified to express the human olfactory receptor OR17-40 onto interdigitated microconductometric electrodes. This olfactory biosensor has been applied to the detection of its specific odorant (helional) with a high sensitivity (threshold 10-14 M). In contrast, no significant response was observed using a non-specific odorant (heptanal), which suggests a good selectivity. Thus, this work may represent a first step towards a new kind of bioelectronic noses based on whole yeast cells and allowing a real time monitoring of olfactory receptor activation.

European Biophysics Journal published new progress about Biosensors. 1205-17-0 belongs to class isoquinoline, name is 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, and the molecular formula is C11H12O3, Product Details of C11H12O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem