Month: October 2022

Ziemianowicz, Daniel S.; MacCallum, Justin L.; Schriemer, David C. published the artcile< Correlation between Labeling Yield and Surface Accessibility in Covalent Labeling Mass Spectrometry>, Synthetic Route of 25055-82-7, the main research area is surface accessibility covalent labeling mass spectrometry.

The functional properties of a protein are strongly influenced by its topog., or the solvent-facing contour map of its surface. Together with crosslinking, covalent labeling mass spectrometry (CL-MS) has the potential to contribute topog. data through the measurement of surface accessibility. However, recent efforts to correlate measures of surface accessibility with labeling yield have been met with mixed success. Most applications of CL-MS involve differential anal. of protein interactions (i.e., footprinting experiments) where such inconsistencies have limited effect. Extending CL-MS into structural anal. requires an improved evaluation of the relation between labeling and surface exposure. The authors applied recently developed diazirine reagents to obtain deep coverage of the large motor domain of Eg5 (a mitotic kinesin), and together with computational methods the authors correlated labeling yields with accessibility data in a number of ways. Correlations can indeed be seen at a local structural level, but these correlations do not extend across the structure. The lack of correlation arises from the influence of protein dynamics and chem. composition on reagent partitioning and, thus, also on labeling yield. The authors’ use of CL-MS data should be considered in light of “”chem. accessibility”” rather than “”solvent accessibility”” and suggest that CL-MS data would be a useful tool in the fundamental study of protein-solute interactions.

Journal of the American Society for Mass Spectrometry published new progress about Kinesin-like protein KIF11 Role: ANT (Analyte), BSU (Biological Study, Unclassified), ANST (Analytical Study), BIOL (Biological Study) (Eg5, ADP-bound). 25055-82-7 belongs to class alcohols-buliding-blocks, and the molecular formula is C4H8N2O, Synthetic Route of 25055-82-7.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Nikoorazm, Mohsen; Ghobadi, Massoud published the artcile< Cu-SBTU@MCM-41: As an Efficient and Reusable Nanocatalyst for Selective Oxidation of Sulfides and Oxidative Coupling of Thiols>, Application In Synthesis of 699-12-7, the main research area is copper complex mesoporous silica nanocatalyst sulfide selective oxidation sulfoxide; disulfide thiol oxidative coupling.

Cu(II) complex with S-benzylisothiourea ligand was grafted into functionalized mesoporous MCM-41 (Cu-SBTU@MCM-41) and characterized by X-ray diffraction (XRD), thermal gravimetric anal. (TGA), SEM (SEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transform IR spectroscopy (FT-IR) and inductively coupled plasma (ICP-OES) techniques. After characterization of this catalyst, its application has been studied in selective oxidation of sulfides to sulfoxides and oxidative coupling of thiols to disulfides using hydrogen peroxide (H2O2) as oxidant. This catalyst was shown good recyclability and reused for several consecutive runs without significant loss of its activity.

Silicon published new progress about Disulfides, organic Role: IMF (Industrial Manufacture), PREP (Preparation). 699-12-7 belongs to class alcohols-buliding-blocks, and the molecular formula is C8H10OS, Application In Synthesis of 699-12-7.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Berzins, Karlis; Sales, Ruth E.; Barnsley, Jonathan E.; Walker, Greg; Fraser-Miller, Sara J.; Gordon, Keith C. published the artcile< Low-wavenumber Raman spectral database of pharmaceutical excipients>, COA of Formula: C6H12O6, the main research area is pharmaceutical LWR spectroscopy amino acids esters organosulfates protein polymers.

The interest in applications of low-wavenumber Raman (LWR) spectroscopy for pharmaceutical anal. has increased rapidly over the last decade. In this study, a collection of LWR spectra are presented for 75 commonly used pharmaceutical excipients, which serve an important role in the manufacture and delivery of pharmaceutics. The excipients were divided into 10 main groups based on chem. composition: amino acids, mono- and disaccharides, polysaccharides, monomeric polyols, esters, inorganic substances, organosulfates and carboxylic acids/salts, protein, polymers and others. The spectral data is intended to serve as a reference for a number of general purposes such as qual. and quant. anal., counterfeit detection and pharmaceutical process control.

Vibrational Spectroscopy published new progress about Amino acids Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 492-62-6 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H12O6, COA of Formula: C6H12O6.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Gasmi, Laila; Martinez-Solis, Maria; Frattini, Ada; Ye, Meng; Collado, Maria Carmen; Turlings, Ted C. J.; Erb, Matthias; Herrero, Salvador published the artcile< Can herbivore-induced volatiles protect plants by increasing the herbivores' susceptibility to natural pathogens?>, Synthetic Route of 78-70-6, the main research area is herbivore plant volatile gut microbiota pathogenicity cellular immunity; Bacillus thuringiensis; baculovirus; entomopathogen; indole; linalool; plant volatiles; plant-microbe interactions.

In response to insect herbivory, plants mobilize various defenses. Defense responses include the release of herbivore-induced plant volatiles (HIPVs) that can serve as signals to alert undamaged tissues and to attract natural enemies of the herbivores. Some HIPVs can have a direct neg. impact on herbivore survival, but it is not well understood by what mechanisms. Here, we tested the hypothesis that exposure to HIPVs renders insects more susceptible to natural pathogens. Exposure of the caterpillars of the noctuid Spodoptera exigua to indole and linalool, but not exposure to (Z)-3-hexenyl acetate, increased the susceptibility to Spodoptera exigua multiple nucleopolyhedrovirus (SeMNPV). We also found that exposure to indole, but not exposure to linalool or (Z)-3-hexenyl acetate, increased the pathogenicity of Bacillus thuringiensis. Addnl. experiments revealed significant changes in microbiota composition after forty-eight hours of larval exposure to indole. Overall, these results provide evidence that certain HIPVs can strongly enhance the susceptibility of caterpillars to pathogens, possibly through effects on the insect gut microbiota. These findings suggest a novel mechanism by which HIPVs can protect plants from herbivorous insects. Multitrophic interactions involving insect pests, their natural enemies, microorganisms, and plant hosts are increasingly being recognized as relevant factors in pest management. In response to herbivory attacks, plants activate a wide range of defenses that aim to mitigate the damage. Attacked plants release herbivore-induced plant volatiles (HIPVs), which can act as priming signals for other plants and attract natural enemies of herbivores, and which may have a direct neg. impact on herbivore survival. In the present work, we show that exposure of the insects to the induced volatiles could increase the insects’ susceptibility to the entomopathogens naturally occurring in the plant environment. These findings suggest a novel role for plant volatiles by influencing insect interactions with natural pathogens, probably mediated by alterations in the insect microbiota composition In addition,this work provides evidence for selectable plant traits (production of secondary metabolites) that can have an influence on the ecol. of the pests and could be relevant in the improvement of pest management strategies using natural entomopathogens.

Applied and Environmental Microbiology published new progress about Bacillus thuringiensis. 78-70-6 belongs to class alcohols-buliding-blocks, and the molecular formula is C10H18O, Synthetic Route of 78-70-6.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Kim, Suyeon; Thapa, Ishwor; Zhang, Ling; Ali, Hesham published the artcile< On identifying candidates for drug repurposing for the treatment of ulcerative colitis using gene expression data>, HPLC of Formula: 6054-98-4, the main research area is gene expression antiinflammatory agent drug repurposing ulcerative colitis.

The notion of repurposing of existing drugs to treat both common and rare diseases has gained traction from both academia and pharmaceutical companies. Given the high attrition rates, massive time, money, and effort of brand-new drug development, the advantages of drug repurposing in terms of lower costs and shorter development time have become more appealing. Computational drug repurposing is promising approach and has shown great potential in tailoring genomic findings to the development of treatments for diseases. However, there are still challenges involved in building a standard computational drug repurposing solution for high-throughput anal. and the implementation to clin. practice. In this study, we applied the computational drug repurposing approaches for Ulcerative Colitis (UC) patients to provide better treatment for this disabling disease. Repositioning drug candidates were identified, and these findings provide a potentially effective therapeutics for the treatment of UC patients. This preliminary computational drug repurposing pipeline will be extended in the near future to help realize the full potential of drug repurposing.

Lecture Notes in Bioinformatics published new progress about Chemotherapy. 6054-98-4 belongs to class alcohols-buliding-blocks, and the molecular formula is C14H8N2Na2O6, HPLC of Formula: 6054-98-4.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Waldschmidt, Helen V.; Bouley, Renee; Kirchhoff, Paul D.; Lee, Pil; Tesmer, John J. G.; Larsen, Scott D. published the artcile< Utilizing a structure-based docking approach to develop potent G protein-coupled receptor kinase (GRK) 2 and 5 inhibitors>, Safety of (1-(Aminomethyl)cyclopropyl)methanol, the main research area is GPCR kinase inhibitor preparation structure; Crystallography; Docking; GPCRs; GRKs; Kinases.

G protein-coupled receptor (GPCR) kinases (GRKs) regulate the desensitization and internalization of GPCRs. Two of these, GRK2 and GRK5, are upregulated in heart failure and are promising targets for heart failure treatment. Although there have been several reports of potent and selective inhibitors of GRK2 there are few for GRK5. Herein, we describe a ligand docking approach utilizing the crystal structures of the GRK2-Gβγ·GSK180736A and GRK5·CCG215022 complexes to search for amide substituents predicted to confer GRK2 and/or GRK5 potency and selectivity. From this campaign, we successfully generated two new potent GRK5 inhibitors, although neither exhibited selectivity over GRK2.

Bioorganic & Medicinal Chemistry Letters published new progress about Crystal structure. 45434-02-4 belongs to class alcohols-buliding-blocks, and the molecular formula is C5H11NO, Safety of (1-(Aminomethyl)cyclopropyl)methanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Sakuta, Riku; Nakamura, Nobuhumi published the artcile< Production of hexaric acids from biomass>, Recommanded Product: D-Glucosaccharic acid, the main research area is hexaric acid biomass review; aldaric acids; biofuel cell; bioprocess; biorefinery; carbohydrates; electrochemistry; green chemistry; oxidation; sustainable chemistry.

A review. Sugar acids obtained by aldohexose oxidation of both the terminal aldehyde group and the hydroxy group at the other end to carboxyl groups are called hexaric acids (i.e., six-carbon aldaric acids). Because hexaric acids have four secondary hydroxy groups that are stereochem. diverse and two carboxyl groups, various applications of these acids have been studied. Conventionally, hexaric acids have been produced mainly by nitric acid oxidation of aldohexose, but full-scale commercialization has not been realized; there are many problems regarding yield, safety, environmental burden, etc. In recent years, therefore, improvements in hexaric acid production by nitric acid oxidation have been made, while new production methods, including biocatalytic methods, are actively being studied. In this paper, we summarize these production methods in addition to research on the application of hexaric acids.

International Journal of Molecular Sciences published new progress about Biomass. 87-73-0 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H10O8, Recommanded Product: D-Glucosaccharic acid.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Donthoju, Ashok; Munakala, Anandarao; Ellandula, Sushma; Chegondi, Rambabu published the artcile< Palladium(0)-Catalyzed Remote Decarboxylative Allylation and Base-Mediated 1,3-Migration>, Quality Control of 627-27-0, the main research area is tetrahydro benzofuranone preparation diastereoselective; allyl carbonate cyclohexadienone decarboxylative oxa Michael allylation migration palladium.

The palladium(0)-catalyzed decarboxylative oxa-Michael addition/remote α-allylation/1,3-migration of prochiral allyl carbonate-tethered cyclohexadienones I (R = Me, CD3, CH2CCH, etc.) is performed in good yields. This unconventional intramol. rearrangement is triggered by the base-mediated retro-Michael ring-opening reaction (β-elimination) and subsequent syn-selective oxa-Michael addition on the less substituted enone functionality. The generality of tandem decarboxylative allylation was examined with various substrates and in the gram-scale reaction.

Journal of Organic Chemistry published new progress about Allylation catalysts, stereoselective. 627-27-0 belongs to class alcohols-buliding-blocks, and the molecular formula is C4H8O, Quality Control of 627-27-0.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Liu, Dongliang; Thomas, Tiju; Gong, Hong; Li, Fei; Li, Qiang; Song, Lijuan; Azhagan, Tamil; Jiang, Heng; Yang, Minghui published the artcile< A mechanism of alkali metal carbonates catalysing the synthesis of β-hydroxyethyl sulfide with mercaptan and ethylene carbonate>, Recommanded Product: 2-(Phenylthio)ethanol, the main research area is alkyl mercaptan dioxolanone potassium carbonate catalyst ring opening hydroxyethylation; hydroxyethyl alkyl sulfide preparation green chem.

A new and green route to synthesize 2-hydroxyethyl n-alkyl sulfide with n-alkyl mercaptan and ethylene carbonate (EC) in the presence of alkali carbonates as catalysts and revealed the mechanism by experiments and theor. calculations The reaction reported proceeded rapidly with high yields when it was performed at 120° C and the catalytic loading is ∼1 mol%. This protocol was applicable to other mercaptans to synthesize the corresponding β-hydroxyethyl sulfide. D. functional theory-based calculations show the energy profile for the reaction pathway. The rate-determining step is the ring-opening of EC. A neg. charged O atom of alkali carbonates approached the S atom of -SH under the influence of hydrogen bonds. An activated S atom that carried more neg. charge serves as a nucleophilic reagent and assists in the ring-opening of EC by reducing the Mayer bond orders of the C1-O1 bond in EC. Alkali cations also contribute to the C1-O1 bond cleavage. The energy barrier for the ring-opening of EC decreases with the decrease of electronegativity of alkali cations. Subsequent transference of a H atom led to the formation of β-hydroxyethyl sulfide, the dissociation of CO2 and the reduction of K2CO3.

Organic & Biomolecular Chemistry published new progress about Electrostatic potential energy surface. 699-12-7 belongs to class alcohols-buliding-blocks, and the molecular formula is C8H10OS, Recommanded Product: 2-(Phenylthio)ethanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Pandey, Renu; Collins, Meghan; Lu, Xiyuan; Sweeney, Shannon R.; Chiou, Jennifer; Lodi, Alessia; Tiziani, Stefano published the artcile< Novel Strategy for Untargeted Chiral Metabolomics using Liquid Chromatography-High Resolution Tandem Mass Spectrometry>, Category: alcohols-buliding-blocks, the main research area is untargeted chiral metabolomics liquid chromatog high resolution mass spectrometry; tandem.

Stereospecific recognition of metabolites plays a significant role in the detection of potential disease biomarkers thereby providing new insights in diagnosis and prognosis. D-Hdroxy/amino acids are recognized as potential biomarkers in several metabolic disorders. Despite continuous advances in metabolomics technologies, the simultaneous measurement of different classes of enantiomeric metabolites in a single anal. run remains challenging. Here, we develop a novel strategy for untargeted chiral metabolomics of hydroxy/amine groups (-OH/-NH2) containing metabolites, including all hydroxy acids (HAs) and amino acids (AAs), by chiral derivatization coupled with liquid chromatog.-high resolution tandem mass spectrometry (LC-HR-MS/MS). Diacetyl-tartaric anhydride (DATAN) was used for the simultaneous derivatization of-OH/-NH2 containing metabolites as well as the resulting diastereomers, and all the derivatized metabolites were resolved in a single anal. run. Data independent MS/MS acquisition (DIA) was applied to pos. identify DATAN-labeled metabolites based on reagent specific diagnostic fragment ions. We discriminated chiral from achiral metabolites based on the reversal of elution order of D and L isomers derivatized with the enantiomeric pair (±) of DATAN in an untargeted manner. Using the developed strategy, a library of 301 standards that consisted of 214 chiral and 87 achiral metabolites were separated and detected in a single anal. run. This approach was then applied to investigate the enantioselective metabolic profile of the bone marrow (BM) and peripheral blood (PB) plasma samples from patients with acute myeloid leukemia (AML) at diagnosis and following completion of the induction phase of chemotherapeutic treatment. The sensitivity and selectivity of the developed method enabled the detection of trace levels of the D-enantiomer of HAs and AAs in primary plasma patient samples. Several of these metabolites were significantly altered in response to chemotherapy. The developed LC-HR-MS method entails a valuable step forward in chiral metabolomics.

Analytical Chemistry (Washington, DC, United States) published new progress about Acute myeloid leukemia. 87-73-0 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H10O8, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts