Month: November 2022

Bencze, Laszlo Csaba; Paizs, Csaba; Tosa, Monica Ioana; Irimie, Florin Dan; Retey, Janos published the artcile< Chemenzymic One-Pot Synthesis of both (R)- and (S)-Aryl-1,2-ethanediol derivatives>, COA of Formula: C19H34O2, the main research area is ethanediol enantiomer preparation.

Both enantiomers of various 1-aryl-1,2-ethanediol derivatives were prepared by a one-pot method from the corresponding arylethanones through the combination of chem. and enzymic reactions. A range of aryl groups, Ph, 4-chlorophenyl, benzo[b]thiophene-3-yl, and benzofuranyl, were applied. The synthesis of the target compounds [i.e., highly enantiomerically enriched (R)-1-aryl-1,2-ethanediol and (S)-1-aryl-1,2-ethanediol derivatives] was thus achieved in excellent yields.

ChemCatChem published new progress about Alcohols, chiral Role: BPN (Biosynthetic Preparation), SPN (Synthetic Preparation), BIOL (Biological Study), PREP (Preparation). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, COA of Formula: C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Zhu, Hao; Tropsha, Alexander; Fourches, Denis; Varnek, Alexandre; Papa, Ester; Gramatica, Paola; Oberg, Tomas; Dao, Phuong; Cherkasov, Artem; Tetko, Igor V. published the artcile< Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis>, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is combinatorial QSAR consensus model Tetrahymena aquatic toxicity.

Selecting most rigorous quant. structure-activity relationship (QSAR) approaches is of great importance in the development of robust and predictive models of chem. toxicity. To address this issue in a systematic way, we have formed an international virtual collab. consisting of six independent groups with shared interests in computational chem. toxicol. We have compiled an aqueous toxicity data set containing 983 unique compounds tested in the same laboratory over a decade against Tetrahymena pyriformis. A modeling set including 644 compounds was selected randomly from the original set and distributed to all groups that used their own QSAR tools for model development. The remaining 339 compounds in the original set (external set I) as well as 110 addnl. compounds (external set II) published recently by the same laboratory (after this computational study was already in progress) were used as two independent validation sets to assess the external predictive power of individual models. In total, our virtual collab. has developed 15 different types of QSAR models of aquatic toxicity for the training set. The internal prediction accuracy for the modeling set ranged from 0.76 to 0.93 as measured by the leave-one-out cross-validation correlation coefficient (Qabs2). The prediction accuracy for the external validation sets I and II ranged from 0.71 to 0.85 (linear regression coefficient RabsI2) and from 0.38 to 0.83 (linear regression coefficient RabsII2), resp. The use of an applicability domain threshold implemented in most models generally improved the external prediction accuracy but at the same time led to a decrease in chem. space coverage. Finally, several consensus models were developed by averaging the predicted aquatic toxicity for every compound using all 15 models, with or without taking into account their resp. applicability domains. We find that consensus models afford higher prediction accuracy for the external validation data sets with the highest space coverage as compared to individual constituent models. Our studies prove the power of a collaborative and consensual approach to QSAR model development. The best validated models of aquatic toxicity developed by our collab. (both individual and consensus) can be used as reliable computational predictors of aquatic toxicity and are available from any of the participating laboratories

Journal of Chemical Information and Modeling published new progress about Aquatic toxicity. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Gaff, Jessica; Pillay, Prinisha; Cherry, Catherine; Laws, Simon M.; Price, Patricia; Kamerman, Peter published the artcile< The role of CAMKK2 polymorphisms in HIV-associated sensory neuropathy in South Africans>, COA of Formula: C19H34O2, the main research area is antiretroviral CAMKK2 gene polymorphism HIV sensory neuropathy; Antiretroviral therapy; CAMKK2; HIV-associated sensory neuropathy; Haplotypes; Polymorphisms.

Human immunodeficiency virus-associated sensory neuropathy (HIV-SN) is a common neurol. complication of HIV infection. It affected 57% of South African patients whose antiretroviral therapy (ART) included stavudine and was influenced by genotypes of the P2X-block (P2X7R, P2X4R and CAMKK2). We investigate associations between HIV-SN and P2X-block genotypes in patients who never received stavudine. An adjacent gene, ANAPC5, was included.75 HIV+ individuals were assessed using the Brief Peripheral Neuropathy Screen before treatment and after 6-8 mo on stavudine-free regimens. DNA was genotyped for 48 polymorphisms across the four genes using an OpenArray platform. Haplotypes were derived using fastPHASE. Associations with HIV-SN were assessed using bivariate and multivariate analyses. Nine individuals (12%) were diagnosed with HIV-SN prior to ART and a further 20 individuals (27%) developed HIV-SN within 6-8 mo. Five polymorphisms, rs503720*G (OR = 133) in P2X7R, rs10849861*A (OR = 5.99), rs1653586*T (OR = 67.8) and rs11065504*C (OR = 0.02) in CAMKK2, and rs2089886*A (OR = 6.68) in ANAPC5, associated with HIV-SN after adjusting for body weight, nadir CD4 T-cell counts and prior tuberculosis (model p < 0.0001, n = 69, Pseudo R2 = 0.54). Three CAMKK2 haplotypes were associated with HIV-SN (OR = 2.82, 3.42 and 6.85) after adjusting for body weight, nadir CD4 T-cell counts and prior tuberculosis (model p < 0.0005, n = 71, Pseudo R2 = 0.26). The results support a role for CAMKK2 in HIV-SN, independent of mechanisms invoked by stavudine. HIV-associated sensory neuropathy (HIV-SN) remains a clin. relevant complication of HIV infection and its treatment, affecting 38% of patients treated without neurotoxic stavudine. HIV-SN can impact an individual's ability to work and quality of life, with few effective therapeutic options, so an understanding of the underlying mechanisms would have clin. value. We confirm that CAMKK2 polymorphisms and haplotypes influence susceptibility to HIV-SN in South Africans treated without stavudine. This provides further evidence for a role for the protein encoded by CAMKK2 in the pathogenesis of HIV-SN, independent of mechanisms initiated by stavudine. Journal of the Neurological Sciences published new progress about Alleles. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, COA of Formula: C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Liao, Chengheng; Glodowski, Cherise Ryan; Fan, Cheng; Liu, Juan; Mott, Kevin R.; Kaushik, Akash; Vu, Hieu; Locasale, Jason W.; McBrayer, Samuel K.; DeBerardinis, Ralph J.; Perou, Charles M.; Zhang, Qing published the artcile< Integrated metabolic profiling and transcriptional analysis reveals therapeutic modalities for targeting rapidly proliferating breast cancers>, Electric Literature of 112-63-0, the main research area is metabolomics transcriptional analysis therapeutic modality triple neg breast cancer.

Metabolic dysregulation is a prominent feature in breast cancer, but it remains poorly characterized in patient tumors. In this study, untargeted metabolomics anal. of triple-neg. breast cancer (TNBC) and patient with estrogen receptor (ER)-pos. breast cancer samples, as well as TNBC patient-derived xenografts (PDX), revealed two major metabolic groups independent of breast cancer histol. subtypes: a “”Nucleotide/Carbohydrate-Enriched”” group and a “”Lipid/Fatty Acid-Enriched”” group. Cell lines grown in vivo more faithfully recapitulated the metabolic profiles of patient tumors compared with those grown in vitro. Integrated metabolic and gene expression analyzes identified genes that strongly correlate with metabolic dysregulation and predict patient prognosis. As a proof of principle, targeting Nucleotide/Carbohydrate-Enriched TNBC cell lines or PDX xenografts with a pyrimidine biosynthesis inhibitor or a glutaminase inhibitor led to therapeutic efficacy. In multiple in vivo models of TNBC, treatment with the pyrimidine biosynthesis inhibitor conferred better therapeutic outcomes than chemotherapeutic agents. This study provides a metabolic stratification of breast tumor samples that can guide the selection of effective therapeutic strategies targeting breast cancer subsets. In addition, we have developed a public, interactive data visualization portal based on the data generated from this study to facilitate future research.

Cancer Research published new progress about Biomarkers. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Electric Literature of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Stroka, Joerg; Anklam, Elke; Joerissen, Urban; Gilbert, John published the artcile< Determination of aflatoxin B1 in baby food (infant formula) by immunoaffinity column cleanup liquid chromatography with postcolumn bromination. Collaborative study>, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is aflatoxin immunoaffinity LC bromination baby food.

A collaborative study was conducted to evaluate the effectiveness of an immunoaffinity column cleanup liquid chromatog. (LC) method for determination of aflatoxin B1 in a milk powder based infant formula at a possible future European regulatory limit (0.1 ng/g). The test portion was extracted with methanol-water (8 + 2 [v + v]), filtered, diluted with water, and applied to an immunoaffinity column. The column was washed with water to remove interfering compounds, and the purified aflatoxin B1 was eluted with methanol. The separation and determination of the aflatoxin B1 was performed by reversed-phase LC and detected by fluorescence after postcolumn derivatization (PCD) involving bromination. PCD was achieved with either pyridinium hydrobromide perbromide (PBPB) or an electrochem. (Kobra) cell by addition of bromide to the mobile phase. The baby food (infant formula) test samples, both spiked and naturally contaminated with aflatoxin B1, were sent to 14 laboratories in 13 different European countries. Test portions were spiked at levels of 0.1 and 0.2 ng/g for aflatoxin B1. Recoveries ranged from 101 to 92%. Based on results for spiked test samples (blind pairs at 2 levels) and naturally contaminated test samples (blind pairs at 3 levels), the relative standard deviation for repeatability (RSDr) ranged from 3.5 to 14%. The relative standard deviation for reproducibility (RSDR) ranged from 9 to 23%. Nine participants used PBPB derivatization, and 5 participants used the Kobra cell. There was no evidence of method performance depending on the derivatization method used. The method showed acceptable within- and between-laboratory precision for baby food matrix, as evidenced by HORRAT values, at the target levels of determination for aflatoxin B1.

Journal of AOAC International published new progress about Bromination. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Choong, Cleo; Foord, J. S.; Griffiths, Jon-Paul; Parker, Emily M.; Baiwen, Luo; Bora, Meghali; Moloney, Mark G. published the artcile< Post-polymerisation modification of surface chemical functionality and its effect on protein binding>, Application of C19H34O2, the main research area is post polymerization surface modification protein binding biomaterial.

Derivatization of polystyrene by carbene insertions followed by diazonium coupling permits the introduction of diverse chem. functionality, providing access to materials with similar bulk properties, but in which surface chem. characteristics are systematically varied across a range of surface polarity, hydration and non-bonding interaction behavior. Protein binding experiments with bovine serum albumin demonstrate that protein adhesion is dependent upon the identity of the surface chem. group, with tert-Bu, hexyl, dimethylamino, amino, and carboxyl modified systems all exhibiting higher levels of binding, while glycol, hydroxyl, and phosphonate give similar or lower levels of binding, relative to the control. This behavior is time dependent, and an approx. trend of protein binding with cheminformatic descriptors %PSA and contact angle was observed

New Journal of Chemistry published new progress about Biocompatible materials (polystyrene-based). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application of C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Geenen, Sarah R.; Presser, Lysander; Hoelzel, Torsten; Ganter, Christian; Mueller, Thomas J. J. published the artcile< Electronic Finetuning of 8-Methoxy Psoralens by Palladium-Catalyzed Coupling: Acidochromicity and Solvatochromicity>, Product Details of C19H34O2, the main research area is methoxy psoralen diversity oriented preparation acidochromicity solvatochromicity; UV/Vis spectroscopy; acidochromism; cross-coupling reactions; density functional calculations; donor-acceptor dyes; solvatochromism.

Differently 5-substituted 8-methoxypsoralens can be synthesized by an efficient synthetic route with various cross-coupling methodologies, such as Suzuki, Sonogashira and Heck reaction. Compared to previously synthesized psoralens, thereby promising daylight absorbing compounds as potentially active agents against certain skin diseases can be readily accessed. Extensive investigations of all synthesized psoralen derivatives reveal fluorescence in the solid state as well as several distinctly emissive derivatives in solution Donor-substituted psoralens exhibit remarkable photophys. properties, such as high fluorescence quantum yields and pronounced emission solvatochromicity and acidochromicity, which were scrutinized by Lippert-Mataga and Stern-Volmer plots. The results indicate that the compounds exceed the limit of visible light, a significant factor for potential applications as an active agent. In addition, (TD)DFT calculations were performed to elucidate the underlying electronic structure and to assign exptl. obtained data.

Chemistry – A European Journal published new progress about Absorption spectra. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Product Details of C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Rumi, Mariacristina; Pond, Stephanie J. K.; Meyer-Friedrichsen, Timo; Zhang, Qing; Bishop, Maximilienne; Zhang, Yadong; Barlow, Stephen; Marder, Seth R.; Perry, Joseph W. published the artcile< Tetrastyrylarene Derivatives: Comparison of One- and Two-Photon Spectroscopic Properties with Distyrylarene Analogues>, Electric Literature of 112-63-0, the main research area is tetrastyrylarene derivative photon spectroscopic distyrylarene analog.

The 1-photon and two-photon absorption properties of cross-shaped chromophores consisting of four donor-substituted styryl branches linked to an aromatic core (benzene or pyrazine) were studied and compared with those of linear analogs with only two branches (donor-π-donor distryrylarenes). The areas of the lowest energy two-photon absorption bands of the compounds with four branches were less than twice those of analogs with two branches. The spectral features observed in these chromophores suggest that electronic coupling between the branches is effective but does not lead to significant enhancement of the two-photon cross section when the branches extend in more than one dimension. In a chromophore with two donor-substituted and two acceptor-substituted branches the two-photon cross section is smaller than in the corresponding linear analogs. The main characteristics of both the 1-photon and two-photon spectra of multibranched compounds discussed here can be explained qual. within the mol. exciton description. In contrast to the case of 1-photon absorptivities, the model shows that pure additivity of the two-photon absorption cross section should not be expected when two monomer units are coupled and that the cross section of the dimer depends on the relative orientation of the constituent units and on the strength and sign of the coupling interaction. In particular, the type of coupling effective in the four-branch chromophores presented here should result in a subadditivity of two-photon cross section of the monomers, in agreement with the exptl. findings.

Journal of Physical Chemistry C published new progress about Additivity (two-photon absorptivity sub-additivity and one-photon absorptivity). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Electric Literature of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Ishita, Keisuke; Stefanopoulos, Stavros; Khalil, Ahmed; Cheng, Xiaolin; Tjarks, Werner; Rappleye, Chad A. published the artcile< Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans>, Synthetic Route of 112-63-0, the main research area is aminothiazole preparation antifungal Histoplasma Cryptococcus; Aminothiazoles; Antifungal activity; Cryptococcus neoformans; Histoplasma capsulatum; Structure-activity-relationship.

The design and synthesis of a library of forty novel 2-aminoazole analogs as well as their evaluation as antifungal compounds against Histoplasma capsulatum and Cryptococcus neoformans is described. These structures were derived from N-[5-(1-naphthalenylmethyl)-2-thiazolyl]cyclohexanecarboxamide (41F5), a fungistatic agent previously identified through phenotypic screening (Antimicrob Agents Chemother. 2013;57:4349). Modifications to improve potency and water-solubility of 41F5 focused primarily on the 5-naphthalenyl group, the thiazole core, and the methylene linker between these two structural elements. In general, compounds with lipophilic [5+6] bicyclic ring systems, such as the 7-benzothiophenyl- and 4-indanyl groups, at the 5-position were 2-3 times more active against both fungal species as compared to 41F5. Also, introduction of a carbonyl group at the methylene linker of 41F5 resulted in a 2-3-fold increase in potency. These highly active compounds also showed generally low toxicities against murine P388D1 macrophages resulting in selectivity indexes ranging from 63 to >200. Compounds that were highly active against fluconazole-sensitive C. neoformans strains had almost identical activity against fluconazole-resistant variants of this fungus indicating that 14α-demethylase is not their mol. target. Highly active compounds also retained activity against H. capsulatum phagocytosed into P388D1 macrophages.

Bioorganic & Medicinal Chemistry published new progress about Cryptococcus neoformans. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Synthetic Route of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Lee, Sun Bu; Park, Jin Hyun; Bae, Han Yong published the artcile< Hydrophobic Amplification Enabled High-Turnover Phosphazene Superbase Catalysis>, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is beta arylated sulfido sulfonyl fluoride chemoselective preparation; organic synthesis; organocatalysis; phosphazenes; thia-Michael addition; water chemistry.

Herein a significant “”on-water”” hydrophobic amplification was achieved, enabling a high-turnover catalytic thia-Michael addition to produce unprecedented β-arylated-β-sulfido sulfonyl fluorides. Amounts as low as 100 ppm (0.01 mol %) of the phosphazene superbase were sufficient to successfully catalyzed the reaction with excellent chemo-/site-selectivity and with optimal functional group tolerance. Several β-arylated ethene sulfonyl fluorides were converted into thia-Michael adducts up to >99% yields. The mild conditions, high turnover, neutral pH, and scalability of the sustainable catalytic process benefit the preparation of potential pharmaceuticals (e.g., polyisoprenylated methylated protein Me esterase inhibitors) and organic materials (e. g., electrolyte additives).

ChemSusChem published new progress about Catalysis. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics