Month: October 2022

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

Zheng, Jianxia; Elangovan, Saravanakumar; Valyaev, Dmitry A.; Brousses, Remy; Cesar, Vincent; Sortais, Jean-Baptiste; Darcel, Christophe; Lugan, Noel; Lavigne, Guy published the artcile< Hydrosilylation of Aldehydes and Ketones Catalyzed by Half-Sandwich Manganese(I) N-Heterocyclic Carbene Complexes>, Formula: C6H9NO, the main research area is aldehyde ketone hydrosilylation manganese heterocyclic carbene complex catalyst.

Easily available manganese(I) N-heterocyclic carbene (NHC) complexes, Cp(CO)2Mn(NHC), obtained in one step from industrially produced cymantrene, were evaluated as pre-catalysts in the hydrosilylation of carbonyl compounds under UV irradiation Complexes with NHC ligands incorporating at least one mesityl group led to the most active and selective catalytic systems. A variety of aldehydes (13 examples) and ketones (11 examples) were efficiently reduced under mild conditions [Cp(CO)2Mn(IMes) (1 mol%), Ph2SiH2 (1.5 equiv), hν (350 nm), toluene, 25°, 1-24 h] with good functional group tolerance.

Advanced Synthesis & Catalysis published new progress about Aldehydes Role: RCT (Reactant), RACT (Reactant or Reagent). 52160-51-7 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H9NO, Formula: C6H9NO.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Maji, Milan; Kundu, Sabuj published the artcile< Cooperative ruthenium complex catalyzed multicomponent synthesis of pyrimidines>, Computed Properties of 403-41-8, the main research area is ruthenium complex catalyst multicomponent preparation pyrimidine.

A new set of 2-(2-benzimidazolyl) pyridine ligand based air and moisture stable ruthenium complexes were synthesized and characterized. The catalytic behaviors of these complexes were evaluated towards the multicomponent synthesis of highly substituted pyrimidines directly from various amidines, primary alcs., and secondary alcs. Among all the metal complexes, 2-hydroxypyridine and benzimidazole fragments containing complex I showed the best reactivity in this reaction. In addition, the N-H proton of benzimidazole and the hydroxyl group of pyridine played a critical role in enhancing catalytic activity. Several control experiments and mechanistic studies were carried out to understand this multicomponent synthesis of pyrimidines using complex I.

Dalton Transactions published new progress about Amidines Role: RCT (Reactant), RACT (Reactant or Reagent). 403-41-8 belongs to class alcohols-buliding-blocks, and the molecular formula is C8H9FO, Computed Properties of 403-41-8.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Papanastasiou, Stella A.; Ioannou, Charalampos S.; Papadopoulos, Nikos T. published the artcile< Oviposition-deterrent effect of linalool - a compound of citrus essential oils - on female Mediterranean fruit flies, Ceratitis capitata (Diptera: Tephritidae)>, COA of Formula: C10H18O, the main research area is Citrus Malus Ceratitis oviposition essential oil linalool; egg-laying; host; medfly; repellent effect.

We tested whether different linalool concentrations, application methods on fruit hosts and time since application elicited oviposition-deterrence on medfly, from bitter oranges, apples and nectarines, under constant laboratory conditions. We also tested possible repellent properties of linalool on adult medflies in field conditions. Females drilled fewer oviposition stings and deposited fewer eggs per fruit in all linalool-treated hosts. Spraying and topical-droplet application were the most efficient methods on bitter oranges, although spraying was the least effective method in apples. Bitter oranges and nectarines that were offered to females immediately post-exposure to linalool received more oviposition stings and eggs than those offered 3 days post-exposure to linalool solutions Conversely, apples tested 3 days following linalool application received significantly more oviposition stings and eggs than those tested immediately and 1 day post-exposure. More adults in total, and more females, were captured in traps located on untreated-control than on linalool-treated trees, especially in citrus hosts. Linalool has a potential future use in environmentally friendly control strategies against C. capitata.

Pest Management Science published new progress about Apple. 78-70-6 belongs to class alcohols-buliding-blocks, and the molecular formula is C10H18O, COA of Formula: C10H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts