Month: December 2022

Zhang, Liyun published the artcile“Orange alert”: A fluorescent detector for bisphenol A in water environments, Computed Properties of 42074-68-0, the publication is Analytica Chimica Acta (2014), 51-56, database is CAplus and MEDLINE.

Due to the prevalent use of polycarbonate plastics and epoxy resins in packaging materials and paints for ships, there has been a widespread global contamination of environmental water sources with bisphenol A (BPA). BPA, an endocrine disruptor, has been found to cause tremendous health problems. Therefore, there is an urgent need for detecting BPA in a convenient and sensitive manner to ensure water safety. Herein, we develop a fluorescent turn-on BPA probe, named Bisphenol Orange (BPO), which could conveniently detect BPA in a wide variety of real water samples including sea water, drain water and drinking water. BPO shows superior selectivity toward BPA and up to 70-fold increase in fluorescence emission at 580 nm when mixed with BPA in water. Mechanistic studies suggest a plausible water-dependent formation of hydrophobic BPA clusters which favorably trap and restrict the rotation of BPO and recover its inherent fluorescence.

Analytica Chimica Acta published new progress about 42074-68-0. 42074-68-0 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Benzyl chloride,Benzene, name is 2-Chlorotrityl chloride, and the molecular formula is C7H4BrClO2, Computed Properties of 42074-68-0.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Steinmetz, Fabian P. published the artcileMethods for assigning confidence to toxicity data with multiple values – Identifying experimental outliers, COA of Formula: C6H3ClFNO2, the publication is Science of the Total Environment (2014), 358-365, database is CAplus and MEDLINE.

The assessment of data quality is a crucial element in many disciplines such as predictive toxicol. and risk assessment. Currently, the reliability of toxicity data is assessed on the basis of testing information alone (adherence to Good Laboratory Practice (GLP), detailed testing protocols, etc.). Common practice is to take one toxicity data point per compound – usually the one with the apparently highest reliability. All other toxicity data points (for the same experiment and compound) from other sources are neglected. To show the benefits of incorporating the “less reliable” data, a simple, independent, statistical approach to assess data quality and reliability on a math. basis was developed. A large data set of toxicity values to Aliivibrio fischeri was assessed. The data set contained 1813 data points for 1227 different compounds, including 203 identified as non-polar narcotic. Log K_OW values were calculated and non-polar narcosis quant. structure-activity relationship (QSAR) models were built. A statistical approach to data quality assessment, which is based on data outlier omission and confidence scoring, improved the linear QSARs. The results indicate that a beneficial method for using large data sets containing multiple data values per compound and highly variable study data has been developed. Furthermore this statistical approach can help to develop novel QSARs and support risk assessment by obtaining more reliable values for biol. endpoints.

Science of the Total Environment published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C28H41N7O4, COA of Formula: C6H3ClFNO2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Neumann, Anke published the artcilePhenyl methyl ethers: novel electron donors for respiratory growth of Desulfitobacterium hafniense and Desulfitobacterium sp. strain PCE-S, Name: 3-Chloro-4-hydroxyphenylacetic acid, the publication is Archives of Microbiology (2004), 181(3), 245-249, database is CAplus and MEDLINE.

Desulfitobacterium hafniense and Desulfitobacterium sp. strain PCE-S grew under anoxic conditions with a variety of Ph Me ethers as electron donors in combination with fumarate as electron acceptor. The Ph Me ethers were O-demethylated to the corresponding phenol compounds O-demethylation was strictly dependent on the presence of fumarate; no O-demethylation occurred with CO₂ as electron acceptor. One mol Ph Me ether R-O-CH₃ was O-demethylated to R-OH per 3 mol fumarate reduced to succinate. The growth yields with vanillate or syringate plus fumarate were approx. 15 g cells (dry weight) per mol Me moiety converted. D. hafniense utilized vanillate or syringate as an electron donor for reductive dehalogenation of 3-Cl-4-hydroxyphenylacetate, whereas strain PCE-S was not able to dechlorinate tetrachloroethene with Ph Me ethers. Crude extracts of both organisms showed O-demethylase activity in the O-demethylase assay with vanillate or syringate as substrates when the organism was grown on syringate plus fumarate. Besides the homoacetogenic bacteria, only growing cells of Desulfitobacterium frappieri PCP-1 have thus far been reported to be capable of Ph Me ether O-demethylation. This present study is the first report of Desulfitobacteria utilizing Ph Me ethers as electron donors for fumarate reduction and for growth.

Archives of Microbiology published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C8H7ClO3, Name: 3-Chloro-4-hydroxyphenylacetic acid.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Vuorinen, Anna published the artcilePotential Antiosteoporotic Natural Product Lead Compounds That Inhibit 17β-Hydroxysteroid Dehydrogenase Type 2, Formula: C8H7ClO3, the publication is Journal of Natural Products (2017), 80(4), 965-974, database is CAplus and MEDLINE.

17β-Hydroxysteroid dehydrogenase type 2 (17β-HSD2) converts the active steroid hormones estradiol, testosterone, and 5α-dihydrotestosterone into their weakly active forms estrone, Δ⁴-androstene-3,17-dione, and 5α-androstane-3,17-dione, resp., thereby regulating cell- and tissue-specific steroid action. As reduced levels of active steroids are associated with compromised bone health and onset of osteoporosis, 17β-HSD2 is considered a target for antiosteoporotic treatment. In this study, a pharmacophore model based on 17β-HSD2 inhibitors was applied to a virtual screening of various databases containing natural products in order to discover new lead structures from nature. In total, 36 hit mols. were selected for biol. evaluation. Of these compounds, 12 inhibited 17β-HSD2 with nanomolar to low micromolar IC₅₀ values. The most potent compounds, nordihydroguaiaretic acid (1), IC₅₀ 0.38 ± 0.04 μM, (-)-dihydroguaiaretic acid (4), IC₅₀ 0.94 ± 0.02 μM, isoliquiritigenin (6), IC₅₀ 0.36 ± 0.08 μM, and Et vanillate (12), IC₅₀ 1.28 ± 0.26 μM, showed 8-fold or higher selectivity over 17β-HSD1. As some of the identified compounds belong to the same structural class, structure-activity relationships were derived for these mols. Thus, this study describes new 17β-HSD2 inhibitors from nature and provides insights into the binding pocket of 17β-HSD2, offering a promising starting point for further research in this area.

Journal of Natural Products published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C42H63O3P, Formula: C8H7ClO3.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Albert, Anastasia published the artcileCharacteristics of Low-Temperature Plasma Ionization for Ambient Mass Spectrometry Compared to Electrospray Ionization and Atmospheric Pressure Chemical Ionization, Application of 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride, the publication is Analytical Chemistry (Washington, DC, United States) (2012), 84(24), 10657-10664, database is CAplus and MEDLINE.

Ambient desorption/ionization mass spectrometry (ADI-MS) is an attractive method for direct anal. with applications in homeland security, forensics, and human health. For example, low-temperature plasma probe (LTP) ionization was successfully used to detect, e.g., explosives, drugs, and pesticides directly on the target. Despite the fact that the field is gaining significant attention, few attempts were made to classify ambient ionization techniques based on their ionization characteristics and performance compared to conventional ionization sources used in mass spectrometry. Relative ionization efficiencies (RIEs) for a large group of compound families were determined with LTP-Orbitrap-MS and compared to those obtained with electrospray ionization mass spectrometry (ESI-MS) and atm. pressure chem. ionization mass spectrometry (APCI-MS). RIEs were normalized against 1 reference compound used across all methods to ensure comparability of the results. Typically, LTP analyte ionization through protonation/deprotonation (e.g., 4-acetamidophenol) was observed; in some cases (e.g., acenaphthene) radicals were formed. Amines, amides, and aldehydes were ionized successfully with LTP. A benefit of LTP over conventional methods is the possibility to successfully ionize PAHs and imides. The studied model compounds could be detected by neither APCI nor ESI. LTP is a relatively soft ionization method because little fragmentation of model compounds was observed It is considered to be an attractive method for the ionization of low mol. weight compounds over a relatively wide polarity range.

Analytical Chemistry (Washington, DC, United States) published new progress about 6249-56-5. 6249-56-5 belongs to chlorides-buliding-blocks, auxiliary class Phase Transfer Catalyst,Inhibitor,Natural product, name is 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride, and the molecular formula is C7H16ClNO2, Application of 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Tehrani, Maliheh Barazandeh published the artcilePhthalimide-1,2,3-triazole hybrid compounds as tyrosinase inhibitors; synthesis, biological evaluation and molecular docking analysis, Computed Properties of 620-20-2, the publication is Journal of Molecular Structure (2019), 86-93, database is CAplus.

A novel series of phthalimide-1,2,3-triazole hybrids linked to benzyl ring containing different substituents were synthesized and evaluated for their tyrosinase inhibitory activity (inhibitory activity and inhibition kinetic). It was found that compounds 2-((1-(2-nitrobenzyl)-1H-1,2,3-triazol-4-yl)methyl)isoindoline-1,3-dione (I) and 2-((1-(2-bromobenzyl)-1H-1,2,3-triazol-4-yl)methyl)isoindoline-1,3-dione (II), exhibited the best tyrosinase inhibitory activity, with IC₅₀ values of 26.20 ± 1.55 and 26.55 ± 2.31 μM, resp. The inhibition kinetic anal. of I indicated that the compound inhibited tyrosinase in a competitive manner. Moreover, mol. docking anal. was performed to study the interactions and binding modes of the tested compounds Docking results confirmed that the active inhibitors well accumulated in the mushroom tyrosinase active site.

Journal of Molecular Structure published new progress about 620-20-2. 620-20-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Benzyl chloride,Benzene, name is 3-Chlorobenzylchloride, and the molecular formula is C10H14O2, Computed Properties of 620-20-2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Spagnuolo, Lauren A. published the artcileEvaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors, Formula: C6H3ClFNO2, the publication is Journal of the American Chemical Society (2017), 139(9), 3417-3429, database is CAplus and MEDLINE.

A critical goal of lead compound selection and optimization is to maximize target engagement while minimizing off-target binding. Since target engagement is a function of both the thermodn. and kinetics of drug-target interactions, it follows that the structures of both the ground states and transition states on the binding reaction coordinate are needed to rationally modulate the lifetime of the drug-target complex. Previously, the authors predicted the structure of the rate-limiting transition state that controlled the time-dependent inhibition of the enoyl-ACP reductase InhA. This led to the discovery of a triazole-containing di-Ph ether with an increased residence time on InhA due to transition state destabilization rather than ground state stabilization. In the present work, the authors have evaluated the inhibition of InhA by 14 triazole-based di-Ph ethers and used a combination of enzyme kinetics and x-ray crystallog. to generate a structure-kinetic relationship (SKR) for time-dependent binding. The authors show that the triazole motif slows the rate of formation for the final drug-target complex by up to three orders of magnitude. In addition, the authors identify a novel inhibitor with a residence time on InhA of 220 min which is 3.5-fold longer than that of the INH-NAD adduct formed by the tuberculosis drug, isoniazid. This study provides a clear example in which the lifetime of the drug-target complex is controlled by interactions in the transition state for inhibitor binding rather than the ground state of the enzyme-inhibitor complex, and demonstrates the important role that on-rates can play in drug-target residence time.

Journal of the American Chemical Society published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C14H22O2, Formula: C6H3ClFNO2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Al-Kindy, S. M. Z. published the artcileUV-visible absorption and fluorescence characteristics of the luminescent label coumarin-6-sulfonyl chloride in homogeneous and micellar solutions, Application of Coumarin-6-sulfonyl chloride, the publication is Analytica Chimica Acta (1994), 285(3), 329-33, database is CAplus.

This paper describes the study of the UV-visual absorption, fluorescence emission, and fluorescence excitation spectra of coumarin-6-sulfonyl chloride (C-6SCl) in various organic solvents and buffer solutions The spectral behavior in aqueous micellar systems of anionic and cationic surfactants was studied. The spectral properties of the compound together with the determined pK values in the ground and excited state are discussed in relation to its electronic structure. The results reflect the importance of the medium effect on the anal. application of C-6SCl as a potential luminescent label for derivatization of amino and phenolic groups.

Analytica Chimica Acta published new progress about 10543-42-7. 10543-42-7 belongs to chlorides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Chloride,Sulfonyl chlorides,Ester, name is Coumarin-6-sulfonyl chloride, and the molecular formula is C9H5ClO4S, Application of Coumarin-6-sulfonyl chloride.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Ismail, I. Imam published the artcileReactions with coumarin. III, Product Details of C9H5ClO4S, the publication is Afinidad (1995), 52(456), 133-6, database is CAplus.

Various coumarin-6-sulfonic acid esters are prepared through reaction of coumarin-6-sulfonyl chloride (I) with some phenolic compounds The reaction of 2-formylphenyl coumarin-6-sulfonate with primary amines led to the Schiff’s bases. Aceturic or hippuric acid reacts with 4-formylphenyl coumarin-6-sulfonate to give oxazolone derivatives I reacts with some sulfonamides yielding coumarin-6-sulfonamide derivatives Coumarin-6-sulfonylurea derivatives were also prepared

Afinidad published new progress about 10543-42-7. 10543-42-7 belongs to chlorides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Chloride,Sulfonyl chlorides,Ester, name is Coumarin-6-sulfonyl chloride, and the molecular formula is C9H5ClO4S, Product Details of C9H5ClO4S.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Beattie, Karren D. published the artcileAntibacterial and antifungal screening of natural products sourced from Australian fungi and characterization of pestalactams D-F, Product Details of C8H7ClO3, the publication is Phytochemistry (Elsevier) (2016), 79-85, database is CAplus and MEDLINE.

Eighteen natural products sourced from Australian micro- or macro-fungi were screened for antibacterial and antifungal activity. This focused library was comprised of caprolactams, polyamines, quinones, and polyketides, with addnl. large-scale isolation studies undertaken in order to resupply previously identified compounds Chem. investigations of the re-fermented culture from the endophytic fungus Pestalotiopsis sp. yielded three caprolactam analogs, pestalactams D-F, along with larger quantities of the known metabolite pestalactam A, which was methylated using diazomethane to yield 4-O-methylpestalactam A. The chem. structures of the previously undescribed fungal metabolites were determined by anal. of 1D/2D NMR and MS data. The structure of 4-O-methylpestalactam A was confirmed following single crystal X-ray diffraction anal. The antibacterial and antifungal activity of all compounds was assessed, which identified three compounds, (1S,3R)-austrocortirubin, (1S,3S)-austrocortirubin, and 1-deoxyaustrocortirubin with mild activity (100 μM) against Gram-pos. isolates and one compound, 2-hydroxy-6-methyl-8-methoxy-9-oxo-9H-xanthene-1-carboxylic acid, with activity against Cryptococcus neoformans and Cryptococcus gattii at 50 μM.

Phytochemistry (Elsevier) published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C8H7ClO3, Product Details of C8H7ClO3.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics