Category: 140-11-4

Bradford, Shanshan Y. C. published the artcileTemperature artifacts in protein structures bias ligand-binding predictions, Recommanded Product: Benzyl acetate, the main research area is temperature artifacts ligand binding prediction protein structure.

X-ray crystallog. is the gold standard to resolve conformational ensembles that are significant for protein function, ligand discovery, and computational methods development. However, relevant conformational states may be missed at common cryogenic (cryo) data-collection temperatures but can be populated at room temperature To assess the impact of temperature on making structural and computational discoveries, we systematically investigated protein conformational changes in response to temperature and ligand binding in a structural and computational workhorse, the T4 lysozyme L99A cavity. Despite decades of work on this protein, shifting to RT reveals new global and local structural changes. These include uncovering an apo helix conformation that is hidden at cryo but relevant for ligand binding, and altered side chain and ligand conformations. To evaluate the impact of temperature-induced protein and ligand changes on the utility of structural information in computation, we evaluated how temperature can mislead computational methods that employ cryo structures for validation. We find that when comparing simulated structures just to exptl. cryo structures, hidden successes and failures often go unnoticed. When using structural information in ligand binding predictions, both coarse docking and rigorous binding free energy calculations are influenced by temperature effects. The trend that cryo artifacts limit the utility of structures for computation holds across five distinct protein classes. Our results suggest caution when consulting cryogenic structural data alone, as temperature artifacts can conceal errors and prevent successful computational predictions, which can mislead the development and application of computational methods in discovering bioactive mols.

Chemical Science published new progress about Algorithm. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Recommanded Product: Benzyl acetate.

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

Perez-Sanz, Fernando published the artcilegcProfileMakeR: an R package for automatic classification of constitutive and non-constitutive metabolites, Recommanded Product: Benzyl acetate, the main research area is gcProfileMakeR package automatic classification constitutive metabolites; R package; automatic classification; circadian clock; constitutive metabolome; floral organ identity; gcProfileMakeR; machine learning; non-constitutive metabolome.

Metabolomes comprise constitutive and non-constitutive metabolites produced due to physiol., genetic or environmental effects. However, finding constitutive metabolites and non-constitutive metabolites in large datasets is tech. challenging. We developed gcProfileMakeR, an R package using standard Excel output files from an Agilent Chemstation GC-MS for automatic data anal. using CAS numbers gcProfileMakeR has two filters for data preprocessing removing contaminants and low-quality peaks. The first function NormalizeWithinFiles, samples assigning retention times to CAS. The second function NormalizeBetweenFiles, reaches a consensus between files where compounds in close retention times are grouped together. The third function getGroups, establishes what is considered as Constitutive Profile, Non-constitutive by Frequency i.e., not present in all samples and Non-constitutive by Quality. Can be plotted with the plotGroup function. We used it to analyze floral scent emissions in four snapdragon genotypes. These included a wild type, Deficiens nicotianoides and compacta affecting floral identity and RNAi:AmLHY targeting a circadian clock gene. We identified differences in scent constitutive and non-constitutive profiles as well as in timing of emission. gcProfileMakeR is a very useful tool to define constitutive and non-constitutive scent profiles. It also allows to analyze genotypes and circadian datasets to identify differing metabolites.

Metabolites published new progress about Algorithm. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Recommanded Product: Benzyl acetate.

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

Tan, Tian published the artcilePrediction of infinite-dilution activity coefficients with neural collaborative filtering, Synthetic Route of 140-11-4, the main research area is prediction infinite dilution activity coefficient neural collaborative filtering.

Accurate prediction of infinite dilution activity coefficient (γ∞) for phase equilibrium and process design is crucial. In this work, an exptl. γ∞ dataset containing 295 solutes and 407 solvents (21,048 points) is obtained through data integrating, cleaning, and filtering. The dataset is arranged as a sparse matrix with solutes and solvents as columns and rows, resp. Neural collaborative filtering (NCF), a modern matrix completion technique based on deep learning, is proposed to fully fill in the γ∞ matrix. Ten-fold cross-validation is performed on the collected dataset to test the effectiveness of the proposed NCF, proving that NCF outperforms the state-of-the-art phys. model and previous machine learning model. The completed γ∞ matrix makes solvent screening and extension of UNIFAC parameters possible. Taking two typical hard-to-sep. systems (benzene/cyclohexane and Me cyclopentane/n-hexane mixtures) as examples, the NCF-developed database provides high-throughput screening for separation systems in terms of solvent selectivity and capacity.

AIChE Journal published new progress about Algorithm. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Synthetic Route of 140-11-4.

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

Biswas, Animesh published the artcileAcyl Donor Intermediates in N-Heterocyclic Carbene Catalysis: Acyl Azolium or Azolium Enolate?, Recommanded Product: Benzyl acetate, the main research area is acyl azolium enolate intermediate nitrogen heterocyclic carbene reaction mechanism; N-heterocyclic carbenes; X-ray diffraction; esters; reaction mechanisms; structure elucidation.

Azolium enolates and acyl azolium cations have been proposed as intermediates in numerous N-heterocyclic carbene (NHC) catalyzed transformations. Acetyl azolium enolates were generated from the reaction of 2-propenyl acetate with both saturated (SIPr) and aromatic (IPr) NHCs, isolated, and characterized (NMR, XRD). Protonation with triflic acid gave the corresponding acetyl azolium triflates which were isolated and characterized (NMR, XRD). Acyl azolium cations have been proposed as immediate precursors of the ester product, for example, in the redox esterification of α,β-enals. Studies with d3-acetyl azolium triflate suggest that ester formation originates instead from an azolium enolate intermediate. Furthermore, the acetyl azolium enolate selectively reacted with alc. nucleophiles in the presence of amines. While the acetyl azolium cation did not react with alcs., an ester-selective reaction was induced by addition of base, by intermediate formation of the acetyl azolium enolate.

Angewandte Chemie, International Edition published new progress about Amidation. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Recommanded Product: Benzyl acetate.

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

Tsujikawa, Kenji published the artcileDegradation of 1-phenyl-2-propanone during long-term storage: useful information for methamphetamine impurity profiling, Formula: C9H10O2, the main research area is phenyl propanone methamphetamine impurity degradation storage.

1-Phenyl-2-propanone (P2P) is a main precursor of methamphetamine. The authors investigated the formation of P2P degradation products during long-term storage and the factors that affected P2P degradation Samples of neat P2P, 1 mg/mL P2P in methanol and in Et acetate were prepared These samples were stored at room temperature or 4°C for 1, 3, and 6 mo; then the samples were analyzed by gas chromatog.-mass spectrometry. A similar experiment (but stored only for 1 mo) was also performed for phenylacetylcarbinol. Neat P2P stored at room temperature gave degradation products after 3-mo storage, and the degradation proceeded over the next 3 mo. Benzaldehyde, benzoic acid, benzyl acetate, 1-phenyl-1,2-propanedione, phenylacetylcarbinol, 1-acetoxy-1-phenyl-2-propanone, and 1,1-diphenylacetone were identified as degradation products after 6-mo storage. The degradation was prevented incompletely by storage at 4°C and almost completely by storage in the organic solvents. Neat phenylacetylcarbinol stored at room temperature was remarkably decomposed Benzaldehyde, benzoic acid, 1-phenyl-1,2-propanedione, and 1-acetoxy-1-phenyl-2-propanone were regarded as the degradation products. The degradation was prevented incompletely by storage at 4°C and almost completely by storage in the organic solvents. These results suggested that P2P and phenylacetylcarbinol were oxidized by oxygen in air and that the organic solvents inhibited the oxidation P2P was presumed to be initially oxidized to phenylacetylcarbinol, then it was converted to benzaldehyde, benzoic acid, 1-phenyl-1,2-propanedione, and 1-acetoxy-1-phenyl-2-propanone. Production of phenylacetylcarbinol from P2P is useful information for methamphetamine impurity profiling because phenylacetylcarbinol is a precursor of ephedrines, the other methamphetamine precursors.

Forensic Toxicology published new progress about Impurities. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Formula: C9H10O2.

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

Behera, Satyaranjan published the artcileAn efficient, economical and eco-friendly acylation of alcohols and amines by alum doped nanopolyaniline under solvent-free condition, Application In Synthesis of 140-11-4, the main research area is alum nanopolyaniline catalyst alc amine acylation.

We report acylation of alcs. and amines employing acetic acid as an acylating agent in solvent-free condition by using alum doped nanopolyaniline (NDPANI) as a catalyst. This environmentally benign method does not use corrosive acid anhydrides and acid chlorides for acylation and does not produce waste product. Also, a non-toxic potash alum was used for doping of polyaniline rather than corrosive acids. The reaction conditions represent an advance over established method not only in omitting the need for expensive catalysts or solvents but also in shortening the reaction time significantly. The advantages of this catalyst are non-hazardous, cheap, reusable, easy to prepare and handling.

Applied Catalysis, A: General published new progress about Acylation. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Application In Synthesis of 140-11-4.

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

Ait Khouya, Ahmed published the artcileCoating of polydopamine on polyurethane open cell foams to design soft structured supports for molecular catalysts, Safety of Benzyl acetate, the main research area is polyurethane open cell foam polydopamine coating catalyst support.

Polydopamine-coated polyurethane open cell foams are used as structured supports for mol. catalysts through the covalent anchoring of alkoxysilyl arms by the catechol groups of the mussel-inspired layer. This strong bonding prevents their leaching. No alteration of the mech. properties of the flexible support is observed after repeated uses of the catalytic materials.

Chemical Communications (Cambridge, United Kingdom) published new progress about Acylation. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Safety of Benzyl acetate.

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

Luna-Mora, Ricardo Alfredo published the artcileSimultaneous infrared-ultrasound irradiation in organic synthesis: acylation of amines alcohols and amino alcohols, Application of Benzyl acetate, the main research area is amine acylation IR ultrasonication green chem; alc acylation IR ultrasonication.

The acylation of both aliphatic and aromatic amines, alcs. and amino alcs. by simultaneous IR-ultrasound irradiation (SIUI) in solvent-free conditions in short reaction times and with good to excellent yields was achieved. The results obtained with SIUI and for thermal, IR and ultrasound energy sources are compared. This is the first report regarding to the application of SIUI in acylation reactions.

Journal of the Mexican Chemical Society published new progress about Acylation. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Application of Benzyl acetate.

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

Tandon, Nitin published the artcileMagnetically recyclable silica-coated ferrite magnetite-K10 montmorillonite nanocatalyst and its applications in O, N, and S-acylation reaction under solvent-free conditions, Quality Control of 140-11-4, the main research area is silica coated ferrite magnetite montmorillonite nanocatalyst; oxygen nitrogen sulfer acylation reaction solvent free condition.

Novel silica-coated ferrite nanoparticles supported with montmorillonite (K10) have been prepared successfully by using a simple impregnation method. Further, these nanoparticles were characterized by using different anal. methods like FT-IR, PXRD, EDS, and FE-SEM techniques. In addition, these nanoparticles have been explored for their catalytic activity for the O, N, and S-acylation reactions under solvent-free conditions which gave moderate to excellent yields in a much shorter reaction time. Moreover, these nanoparticles could easily be separated out from the reaction medium after the reaction completion by using an external magnetic field and have been re-used for 10 cycles without any significant loss of the catalytic activity.

RSC Advances published new progress about Acylation. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Quality Control of 140-11-4.

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

Roberts, Rebecca E. published the artcileOdorant receptor orthologues in conifer-feeding beetles display conserved responses to ecologically relevant odors, Application In Synthesis of 140-11-4, the main research area is conifer feeding beetle odor odorant receptor response; Coleoptera; Curculionidae; HEK293 cells; de-orphanization; evolutionary conservation; functional characterization.

Insects are able to detect a plethora of olfactory cues using a divergent family of odorant receptors (ORs). Despite the divergent nature of this family, related species frequently express several evolutionarily conserved OR orthologues. In the largest order of insects, Coleoptera, it remains unknown whether OR orthologues have conserved or divergent functions in different species. Using HEK293 cells, we addressed this question through functional characterization of two groups of OR orthologues in three species of the Curculionidae (weevil) family, the conifer-feeding bark beetles Ips typographus L. (“”Ityp””) and Dendroctonus ponderosae Hopkins (“”Dpon””) (Scolytinae), and the pine weevil Hylobius abietis L. (“”Habi””; Molytinae). The ORs of H. abietis were annotated from antennal transcriptomes. The results show highly conserved response specificities, with one group of orthologues (HabiOR3/DponOR8/ItypOR6) responding exclusively to 2-phenylethanol (2-PE), and the other group (HabiOR4/DponOR9/ItypOR5) responding to angiosperm green leaf volatiles (GLVs). Both groups of orthologues belong to the coleopteran OR subfamily 2B, and share a common ancestor with OR5 in the cerambycid Megacyllene caryae, also tuned to 2-PE, suggesting a shared evolutionary history of 2-PE receptors across two beetle superfamilies. The detected compounds are ecol. relevant for conifer-feeding curculionids, and are probably linked to fitness, with GLVs being used to avoid angiosperm nonhost plants, and 2-PE being important for intraspecific communication and/or playing a putative role in beetle-microbe symbioses. To our knowledge, this study is the first to reveal evolutionary conservation of OR functions across several beetle species and hence sheds new light on the functional evolution of insect ORs.

Molecular Ecology published new progress about Coleoptera. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Application In Synthesis of 140-11-4.

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