Month: December 2022

Taghizadehfard, Mahsa published the artcileViscosity modeling of fatty acid esters and biodiesels based on friction theory and perturbed hard-dimer-chain equation of state, Computed Properties of 110-42-9, the main research area is fatty acid ester biodiesel friction theory viscosity PHDC EOS.

This work deals with the modeling of dynamic viscosities of several fatty acid esters (FAEs) and biodiesels based on the friction theory (FT) along with a perturbed hard-dimer-chain equation of state (PHDC EOS). The model used three mol. parameters (ε, σ, m) and liquid d. as well, all of which were estimated from the PHDC EOS. The PHDC EOS could predict the d. and isothermal compressibility coefficients in 278.15-393.15 K range and pressures up to 210 MPa with the average absolute relative deviations (AARDs) of 0.52% and 4.77%, resp. Then, the proposed FT-based model has been employed for predicting the dynamic viscosities of several FAEs and biodiesels in 293.15-393.15 K and pressures up to 200 MPa. The model predicted 892 exptl. data points for dynamic viscosities of 10 FAEs and 3 biodiesels with the AARD of 1.70%. Further, the degree of accuracy of proposed model has also been compared with some semi-theor. and empirical approaches. Our comparison results revealed the superiority of the proposed model against the literature approaches.

Journal of Molecular Liquids published new progress about Avogadro number. 110-42-9 belongs to class esters-buliding-blocks, name is Methyl decanoate, and the molecular formula is C11H22O2, Computed Properties of 110-42-9.

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

Alepee, Nathalie published the artcileUsefulness of the EpiSkin reconstructed human epidermis model within Integrated Approaches on Testing and Assessment (IATA) for skin corrosion and irritation, Category: esters-buliding-blocks, the main research area is EpiSkin skin corrosion corrosive irritant irritation.

Predictive capacity of the EpiSkin model was evaluated on 87 chems. using the Bottom-Up and the Top-Down testing approaches recommended within Integrated Approach on Testing and Assessment for the identification of both skin irritation and corrosion hazards. Classified (UN GHS Cat. 1 and Cat. 2) chems. were identified with a very high sensitivity (�4%) and the non-classified (UN GHS Cat. 3 and No Cat.) chems. with an appropriate specificity (70%). Very high sensitivities were obtained for the identification of Cat. 1 chems. (�8%), very high specificities for non-Cat. 1 chems. (93%), and accuracies of -95% for the identification of skin corrosives vs. non-corrosives by both approaches. Overall accuracies of 72% were found for predicting the single (sub)categories: non-classified, Cat. 2, Subcat. 1B/1C and Subcat. 1A. Results indicated the testing strategies to be more predictive than the individual assays on a conservative safety approach. Finally, no extreme misclassifications (no under-prediction of in vivo Subcat. 1A as non-Cat. 1, and no over-prediction of non-classified chem. as Subcat. 1A) occur. These findings, independently of the approach used, confirm the usefulness of the EpiSkin in vitro model for a safe prediction of the skin irritant and corrosive hazards of chems.

Toxicology In Vitro published new progress about Artificial skin. 6259-76-3 belongs to class esters-buliding-blocks, name is Hexyl 2-hydroxybenzoate, and the molecular formula is C13H18O3, Category: esters-buliding-blocks.

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

Yang, Shilun published the artcileDiscovery of Cobimetinib as a novel A-FABP inhibitor using machine learning and molecular docking-based virtual screening, COA of Formula: C12H9N3O5S, the main research area is cobimetinib antimetabolic agent FABP4 drug target metabolic disease.

Adipocyte fatty acid-binding protein (A-FABP, also called FABP4, aP2) is an adipokine identified as a critical regulator of metabolic function due to its dual functions of fatty acid transport and pro-inflammation. Because of the high therapeutic potential of A-FABP inhibition for the treatment of metabolic diseases and related vascular complications, numerous inhibitors have been developed against A-FABP. However, none of these inhibitors have been approved for use in patients due to severe side effects. Here, we used a virtual screening (VS) strategy to identify potential inhibitors of A-FABP in the latest FDA-approved drug library (�600 compounds), aiming to explore the existing drugs with proven safety profiles. We firstly combined ligand-based machine learning and structure-based mol. docking to develop a screening pipeline for identifying A-FABP inhibitors. The screening of FDA-approved drugs identified four compounds (Cobimetinib, Larotrectinib, Pantoprazole, and Vildagliptin) with the highest scores, whose inhibitory effects on A-FABP were further assessed in cellular assays. Among the selected compounds, Cobimetinib significantly inhibited the activation of the JNK/c-Jun signaling pathway by A-FABP in mouse macrophages without causing obvious cytotoxicity. In summary, we present an integrated VS pipeline for A-FABP inhibitor screening, and identified Cobimetinib as a novel A-FABP inhibitor that may be repurposed for the treatment of metabolic diseases and associated vascular complications.

RSC Advances published new progress about Antimetabolites. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, COA of Formula: C12H9N3O5S.

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

Leite Neta, Maria Terezinha Santos published the artcileEffect of spray drying on bioactive and volatile compounds in soursop (Annona muricata) fruit pulp, Application In Synthesis of 5405-41-4, the main research area is Annona fruit pulp bioactive volatile compound antioxidant spray drying; Bioactive compounds; Gas chromatography–mass spectrometry; SBSE; Soursop; Spray drying; Volatile compounds.

Soursop is seasonal and highly perishable fruit, which limits its commercialization. Thus it is necessary to conserve its pulp so that it is available throughout the year. One of the most common forms of fruit preservation is by dehydration. This work had an objective to dehydrate soursop pulp by spray drying at optimum conditions and to analyze the retention of bioactive and volatile compounds in soursop powder, besides analyzing its antioxidant capacity. The total phenolics, carotenoids and flavonoids contents were determined, while volatile compounds were analyzed by Stir Bar Sorptive Extraction (SBSE) coupled with GC-MS system. The total content of the phenolic compounds and flavonoids in the fresh pulp were 160.28 mg of GAE/100 g and 87.17 mg of quercetin/100 g, resp. while for rehydrated dried powder their values were 158.95 mg of GAE/100 g and 85.17 mg of quercetin/100 g, resp. The total phenolic compounds, flavonoids and antioxidant capacity did not show any significant difference (p < .05) between the fresh fruit pulp and dehydrated powder. A total of 85 volatile compounds were identified, of which 33 were esters, representing the major class of organic compounds, 15 were terpenes, 10 aldehydes, 7 acids, 5 alcs., 5 lactones, 3 ketones, and 6 other compounds Of the total 85 compounds, identified in soursop pulp, 58 compounds were identified in the rehydrated dried powder. The principal compounds for both samples were Me (E)-2-hexenoate, Me hexanoate and Me (E)-2-butanoate, which contribute to soursop aroma according to their Odor Active Values (OAV). Considering that there was no significant difference (p < .05) between fresh pulp and the rehydrated dried powder in concentrations of bioactive compounds and even with the reduction in the concentration of the main volatile compounds while the OAVs of these compounds were relatively high, it is concluded that spray dried powder of soursop pulp retains its nutritional and aroma quality, besides maintaining the antioxidant capacity. Food Research International published new progress about Annona muricata. 5405-41-4 belongs to class esters-buliding-blocks, name is Ethyl 3-hydroxybutanoate, and the molecular formula is C6H12O3, Application In Synthesis of 5405-41-4.

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

Braunschmid, Herbert published the artcileFloral scent and pollinators of Cypripedium calceolus L. at different latitudes, Name: Benzyl acetate, the main research area is Cypripedium pollinator floral scent.

Floral scent is an important trait in plant-pollinator interactions. It not only varies among plant species but also among populations within species. Such variability might be caused by various non-selective factors, or, as has been shown in some instances, might be the result of divergent selective pressures exerted by variable pollinator climates. Cypripedium calceolus is a Eurasian deceptive orchid pollinated mainly by bees, which spans wide altitudinal and latitudinal gradients in mainly quite isolated populations. In the present study, we investigated whether pollinators and floral scents vary among different latitudes. Floral scents of three C. calceolus populations in the Southern Alps were collected by dynamic headspace and analyzed by gas chromatog. coupled to mass spectrometry (GC/MS). These data were completed by previously published scent data of the Northern Alps and Scandinavia. The scent characteristics were compared with information on pollinators recorded for present study or available in the literature. More than 80 scent compounds were overall recorded from plants of the three regions, mainly aliphatics, terpenoids, and aromatics Seven compounds were found in all samples, and most samples were dominated by linalool and octyl acetate. Although scents differed among regions and populations, the main compounds were similar among regions. Andrena and Lasioglossum species were the main pollinators in all three regions, with Andrena being relatively more abundant than Lasioglossum in Scandinavia. We discuss natural selection mediated by pollinators and neg. frequency-dependent selection as possible reasons for the identified variation of floral scent within and among populations and regions.

Diversity published new progress about Andrena bicolor. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Name: Benzyl acetate.

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

Arcari, Stefany Grutzmann published the artcileAroma profile and phenolic content of merlot red wines produced in high-altitude regions in Brazil, Product Details of C11H22O2, the main research area is aroma phenolic Merlot red wine high altitude Brazil.

In Brazil, wine-growing regions of high altitude have been evaluated for the cultivation of grapes destined for the production of quality wines. In this study the phenolic content, the volatile compounds profile and the in vitro antioxidant activity of samples produced in Agua Doce, Campos Novos and Tangara were determined using spectrophotometric and chromatog. techniques. A total of 95 volatile compounds were identified in the samples analyzed, of which borneol is reported in Brazilian Merlot wines for the first time. The quant. results showed that the most important volatile compounds for wine aroma were esters, fatty acids, 1-hexanol and 2-phenylethanol alcs., and C13-norisoprenoids β-damascenone and α-ionone. The phenolic content observed was comparable to the results obtained for Merlot red wines from other regions in Brazil and in other countries. Also, the wine samples were effective in capturing the free radicals DPPH and ABTS.

Quimica Nova published new progress about Altitude (high). 123-29-5 belongs to class esters-buliding-blocks, name is Ethyl nonanoate, and the molecular formula is C11H22O2, Product Details of C11H22O2.

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

Arcari, Stefany Grutzmann published the artcileAroma profile and phenolic content of merlot red wines produced in high-altitude regions in Brazil, Related Products of esters-buliding-blocks, the main research area is aroma phenolic Merlot red wine high altitude Brazil.

In Brazil, wine-growing regions of high altitude have been evaluated for the cultivation of grapes destined for the production of quality wines. In this study the phenolic content, the volatile compounds profile and the in vitro antioxidant activity of samples produced in Agua Doce, Campos Novos and Tangara were determined using spectrophotometric and chromatog. techniques. A total of 95 volatile compounds were identified in the samples analyzed, of which borneol is reported in Brazilian Merlot wines for the first time. The quant. results showed that the most important volatile compounds for wine aroma were esters, fatty acids, 1-hexanol and 2-phenylethanol alcs., and C13-norisoprenoids β-damascenone and α-ionone. The phenolic content observed was comparable to the results obtained for Merlot red wines from other regions in Brazil and in other countries. Also, the wine samples were effective in capturing the free radicals DPPH and ABTS.

Quimica Nova published new progress about Altitude (high). 5405-41-4 belongs to class esters-buliding-blocks, name is Ethyl 3-hydroxybutanoate, and the molecular formula is C6H12O3, Related Products of esters-buliding-blocks.

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

Mesbah, Noha M. published the artcileCovalent immobilization of a halophilic, alkalithermostable lipase LipR2 on Florisil nanoparticles for production of alkyl levulinates, Safety of Ethyl 4-oxopentanoate, the main research area is immobilization lipase LipR2 Florisil Alkalispirillum; Alkalithermophile; Alkyl levulinate; Florisil; Halophile; Immobilized lipase; Wadi an Natrun.

A novel halophilic, alkalithermostable lipase LipR2 from Alkalispirillum sp. NM-ROO2 was cloned and expressed. LipR2 was covalently immobilized on Florisil functionalized with glutaraldehyde. Protein binding efficiency of functionalized Florisil was 94.7%. Immobilized LipR2 retained 97.5% of specific activity of the free enzyme. Free LipR2 has maximal activity at 52°C, pH 9.3 and 1.9 M NaCl and is resistant to surfactants and organic solvents. Immobilization enhanced LipR2’s extreme characteristics, and increased thermostability of LipR2 with the half-life at 50°C increasing three-fold. Immobilized LipR2 was used as a biocatalyst for esterification of levulinic acid with n-butanol. Under optimal conditions, a 45.9% ester yield was obtained after 12 h. Immobilized LipR2 catalyzed production of Et levulinate and 1-dodecyl levulinate with 48.8% and 26.2% ester yields, resp. When used in repetitive batch esterification, LipR2 retained 69%, 57% and 18.5% of initial activity on esterification of levulinic acid with ethanol, n-butanol and 1-dodecanol, resp.

Archives of Biochemistry and Biophysics published new progress about Alkalispirillum. 539-88-8 belongs to class esters-buliding-blocks, name is Ethyl 4-oxopentanoate, and the molecular formula is C7H12O3, Safety of Ethyl 4-oxopentanoate.

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

Iniguez-Munoz, L. E. published the artcileThe production of esters and gene expression by Saccharomyces cerevisiae during fermentation on Agave tequilana juice in continuous cultures, COA of Formula: C10H20O2, the main research area is Saccharomyces Agave fermentation juice ester gene expression.

Volatile esters are formed during alc. fermentation, particularly that performed by yeasts. These compounds confer fruity attributes to drinks. Fermented beverages contain namely two groups of esters: acetate esters formed by alc. acetyltransferase enzymes (Atf1 and Atf2) and Et esters produced by the acyl-CoA ethanol O-acyltransferase enzymes (Eht1 and Eeb1), encoded by the ATF1, ATF2, EHT1 and EEB1 genes. The purpose of this study was to evaluate the effect of nitrogen addition, aeration and low temperatures on ester production during fermentation on Agave tequilana juice in a continuous system. Low temperatures increased Et esters production (4.5-fold) and enhanced the expression of the involved genes (more than 3.5-fold). Conversely, when compared to aeration, the effect was neg. as esters production decreased (75%) whereas the ATF1, ATF2 and EHT1 genes were repressed (0.6-, 0.8- and 0.4-fold, resp.). The results obtained during a continuous cultivation on Agave tequilana juice showed that production of esters occurred concomitantly with an increased gene expression, except for Et acetate. Therefore, the studied genes are not the only ones involved in its synthesis.

Revista Mexicana de Ingenieria Quimica published new progress about Agave tequilana. 106-32-1 belongs to class esters-buliding-blocks, name is Ethyl octanoate, and the molecular formula is C10H20O2, COA of Formula: C10H20O2.

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

Sendel, Sebastian published the artcileVolatile organic compounds released by wheat as a result of striped shieldbug feeding and insect behaviour, COA of Formula: C9H10O2, the main research area is volatile organic compound wheat shieldbug feeding insect behavior.

The most popular plant protection method is chem.; however, this is often connected with repeated treatments. Therefore, eco-friendly strategies need to be investigated. A good alternative is to use the natural repellent properties of plants. The aims of this study were to determine how adult striped shieldbugs (Aelia acuminata L.) feeding on spring wheat plants affect the emission of volatile organic compounds (VOCs) and to determine the reaction of these insects to synthetic blends of VOCs. Using GC/MS for VOC anal., we find that Aelia acuminata L. (1 or 2 adult pairs) significantly induced VOC emissions from wheat plants. In comparison with controls, larger amounts of (Z)-3-hexenal, (E)-2-hexenal, (Z)-3-hexen-1-ol, (E)-2-hexen-1-ol, β-pinene, β-myrcene, (Z)-3-hexen-1-yl acetate, 1-hexyl acetate, 4-heptanone, (Z)-ocimene, linalool, linalool oxide, benzyl acetate, Me salicylate, indole, β-caryophyllene and (E)-β-farnesene were released as a result of the biotic stress, with two pairs of insects causing a significantly stronger plant reaction. On the basis of the VOCs identified and their emitted concentrations for two pairs of feeding adult striped shieldbugs, two blends of VOCs were prepared in three concentrations: blend I-(Z)-3-hexenal, (E)-2-hexenal, (Z)-3-hexen-1-ol, (E)-2-hexen-1-ol, (Z)-3-hexen-1-yl acetate and 1-hexyl acetate, and blend II-(Z)-ocimene, linalool, benzyl acetate, Me salicylate, β-caryophyllene and (E)-β-farnesene. Using an olfactometer (Y-tube) to study insect behavior, it was found that the male striped shieldbugs were not attracted to any of the blends at any concentration Female shieldbugs were attracted to blend I at concentration 1. As for the remaining concentrations of both blends, females and males were repelled, with the higher the concentration the stronger the insect reaction.

Journal of Applied Entomology published new progress about Aelia acuminata. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, COA of Formula: C9H10O2.

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