Month: December 2022

Byrne, Stephen A. published the artcileLate-stage modification of peptides and proteins at cysteine with diaryliodonium salts, Formula: C9H20O5, the main research area is cysteine diaryliodonium salt peptide protein modification.

The modification of peptides and proteins has emerged as a powerful means to efficiently prepare high value bioconjugates for a range of applications in chem. biol. and for the development of next-generation therapeutics. Herein, we report a novel method for the chemoselective late-stage modification of peptides and proteins at cysteine in aqueous buffer with suitably functionalised diaryliodonium salts, furnishing stable thioether-linked synthetic conjugates. The power of this new platform is showcased through the late-stage modification of the affibody zEGFR and the histone protein H2A.

Chemical Science published new progress about Arylation. 23783-42-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11-Tetraoxatridecan-13-ol, and the molecular formula is C9H20O5, Formula: C9H20O5.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Wang, Junbo published the artcileIn situ growth of Co3O4 on nitrogen-doped hollow carbon nanospheres as air electrode for lithium-air batteries, Name: 2,5,8,11,14-Pentaoxapentadecane, the main research area is inSitu growth cobalt oxide nitrogen doped hollow carbon nanosphere; air electrode lithium battery.

Design and synthesis of efficient bifunctional electrocatalysts for both O reduction reaction and O evolution reactions are of great significant for metal-air batteries. Here, bifunctional catalysts consisting of Co3O4 nanocrystals and N-doped hollow C nanospheres are synthesized through in situ growth of Co3O4 nanocrystals on the surface of N-doped hollow C nanospheres. The observed Co-N bond formation is an indication of the nucleation of Co3O4 nanocrystals starting from N-sites in N-doped hollow C nanospheres. The resulted hybrids exhibit improved activity towards O reduction reaction compared to pristine N-doped hollow C nanospheres in terms of the 42 mV pos. shift of half-wave potential and comparable activity towards O evolution reactions with com. RuO2 and IrO2 catalysts. The thus-assembled Li-O battery delivers an initial discharge capacity of 3325 mAh/g at 100 mA/g using mixed gas of O and Ar (20% of O in volume). The battery fails after 27 discharge/charge cycles due to the accumulation of discharge products on electrode.

Journal of Alloys and Compounds published new progress about Annealing. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Name: 2,5,8,11,14-Pentaoxapentadecane.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Xue, Hairong published the artcileHollow mesoporous Fe2O3 nanospindles/CNTs composite: an efficient catalyst for high-performance Li-O2 batteries, COA of Formula: C10H22O5, the main research area is iron oxide carbon nanotube composite hydrolysis; Li-O2 batteries; carbon support; cathodic catalyst; hollow mesoporous structure; transition metal oxides.

The design of mesoporous or hollow transition metal oxide/carbon hybrid catalysts is very important for rechargeable Li-O2 batteries. Here, spindle-like Fe2O3 with hollow mesoporous structure on CNTs backbones (Fe2O3-HMNS@CNT) are prepared by a facile hydrolysis process combined with low temperature calcination. Within this hybrid structure, the hollow interior and mesoporous shell of the Fe2O3 nanospindles provide high sp. surface area and abundant catalytical active sites, which is also beneficial to facilitating the electrolyte infiltration and oxygen diffusion. Furthermore, the crisscrossed CNTs form a three-dimensional (3D) conductive network to accelerate and stabilize the electron transport, which leads to the decreasing internal resistance of electrode. As a cathodic catalyst for Li-O2 batteries, the Fe2O3-HMNS@CNT composite exhibits high specific capacity and excellent cycling stability (more than 100 cycles).

Frontiers in Chemistry (Lausanne, Switzerland) published new progress about Annealing. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, COA of Formula: C10H22O5.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Morimoto, Koji published the artcileCyclic Hypervalent Iodine-Induced Oxidative Phenol and Aniline Couplings with Phenothiazines, Safety of 4-Hydroxy-3-tert-butylanisole, the main research area is phenothiazineyl phenol chemoselective preparation; phenol phenothiazine cross coupling cyclic hypervalent iodine induced; amine phenothiazinyl chemoselective preparation; phenothiazine aryl amine cross coupling cyclic hypervalent iodine induced.

In this study, cyclic hypervalent iodine-induced metal-free cross-dehydrogenative coupling of phenols/amines with phenothiazines to afford (10H-phenothiazinyl)phenols I [R = 4,5-dimethoxy-2-phenolyl, 6-Br-4-OMe-2-phenolyl, 4-naphthalenolyl, etc.; R1 = H, OMe, Cl, CF3; X = O,S] and (10H-phenothiazinyl)amines II [R2 = N,N-diethyl-4-aniline, N,N-dimethyl-4-aniline, N-ethyl-2-methyl-4-aniline, etc.; R3 = H, Me, Cl, etc.; Y = O,S] was reported. This method afforded selective amination products I and II under mild conditions and in moderate-to-high yields. Aniline amination proceeded efficiently at 20°C, a previously unreported phenomenon.

Organic Letters published new progress about Amination. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, Safety of 4-Hydroxy-3-tert-butylanisole.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Bogolubsky, Andrey V. published the artcileAn Old Story in the Parallel Synthesis World: An Approach to Hydantoin Libraries, Safety of (2-Chloroethoxy)benzene, the main research area is hydantoin compound combinatorial synthesis Aurora kinase A inhibitor; 2,2,2-trifluoroethylcarbamates; amino esters; condensation; kinase inhibitors; nitrogen heterocycles.

An approach to the parallel synthesis of hydantoin libraries by reaction of in situ generated 2,2,2-trifluoroethylcarbamates and α-amino esters was developed. To demonstrate utility of the method, a library of 1158 hydantoins designed according to the lead-likeness criteria (MW 200-350, cLogP 1-3) was prepared The success rate of the method was analyzed as a function of physicochem. parameters of the products, and it was found that the method can be considered as a tool for lead-oriented synthesis. A hydantoin-bearing submicromolar primary hit acting as an Aurora kinase A inhibitor was discovered with a combination of rational design, parallel synthesis using the procedures developed, in silico and in vitro screenings.

ACS Combinatorial Science published new progress about Amidation. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Safety of (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Xue, Wendong published the artcileResearch on the Comprehensive Evaluation Method for the Automatic Recognition of Raman Spectrum under Multidimensional Constraint, HPLC of Formula: 121-00-6, the main research area is Raman comprehensive evaluation automatic recognition multidimensional constraint.

Raman spectrum contains abundant substance information with fingerprint characteristics. Due to the huge variety of substances and their complex characteristic information, it is difficult to recognize the Raman spectrum accurately. Starting from dimensions like the Raman shift, the relative peak intensity, and the overall hit ratio of characteristic peaks, the authors the characteristics in the Raman spectrum were extracted and recognized, and these characteristics were analyzed from local and global perspectives and then a comprehensive evaluation method proposed for the recognition of Raman spectrum from the data fusion of the recognition results under multidimensional constraint. Based on the common spectrum database of the normal Raman and surface-enhanced Raman of thousands of substances, the authors analyzed the performance of the evaluation method. Even for the identification of spectra from instruments of low tech. specifications, the automatic recognition rate of the sample can reach 98% and above, a great improvement compared with that of the common identification algorithms, which proves the effectiveness of the comprehensive evaluation method under multidimensional constraint.

Analytical Chemistry (Washington, DC, United States) published new progress about Algorithm. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, HPLC of Formula: 121-00-6.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Tan, Tian published the artcilePrediction of infinite-dilution activity coefficients with neural collaborative filtering, HPLC of Formula: 143-24-8, 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. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, HPLC of Formula: 143-24-8.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Graves, Alan P. published the artcileRescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing, Related Products of ethers-buliding-blocks, the main research area is protein ligand docking mol mechanics generalized Born surface area; virtual screening rescoring ligand crystal structure protein conformation.

Mol. docking computationally screens thousands to millions of organic mols. against protein structures, looking for those with complementary fits. Many approximations are made, often resulting in low “”hit rates.””. A strategy to overcome these approximations is to rescore top-ranked docked mols. using a better but slower method. One such is afforded by mol. mechanics-generalized Born surface area (MM-GBSA) techniques. These more phys. realistic methods have improved models for solvation and electrostatic interactions and conformational change compared to most docking programs. To investigate MM-GBSA rescoring, the authors reranked docking hit lists in three small buried sites: a hydrophobic cavity that binds apolar ligands, a slightly polar cavity that binds aryl and hydrogen-bonding ligands, and an anionic cavity that binds cationic ligands. These sites are simple; consequently, incorrect predictions can be attributed to particular errors in the method, and many likely ligands may actually be tested. In retrospective calculations, MM-GBSA techniques with binding-site minimization better distinguished the known ligands for each cavity from the known decoys compared to the docking calculation alone. This encouraged us to test rescoring prospectively on mols. that ranked poorly by docking but that ranked well when rescored by MM-GBSA. A total of 33 mols. highly ranked by MM-GBSA for the three cavities were tested exptl. Of these, 23 were observed to bind-these are docking false negatives rescued by rescoring. The 10 remaining mols. are true negatives by docking and false positives by MM-GBSA. X-ray crystal structures were determined for 21 of these 23 mols. In many cases, the geometry prediction by MM-GBSA improved the initial docking pose and more closely resembled the crystallog. result; yet in several cases, the rescored geometry failed to capture large conformational changes in the protein. Intriguingly, rescoring not only rescued docking false positives, but also introduced several new false positives into the top-ranking mols. The authors consider the origins of the successes and failures in MM-GBSA rescoring in these model cavity sites and the prospects for rescoring in biol. relevant targets.

Journal of Molecular Biology published new progress about Algorithm. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Related Products of ethers-buliding-blocks.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Lin, En published the artcileA Class of Rigid-Flexible Coupling Crystalline Crosslinked Polymers as Vapomechanical Actuators, Related Products of ethers-buliding-blocks, the main research area is rigid flexible coupling crystalline crosslinked polyazomethine vapomech actuator; Covalent Organic Frameworks; Crosslinked Polymer; Crystalline; Smart Materials; Vapor Responsive.

Fabricating mech. responsive actuators that can efficiently convert external stimuli into mech. work is of great significance for real-world applications. Herein, we rationally design a class of rigid-flexible coupling crystalline crosslinked polymers (CCPs) to fabricate vapomechanically responsive actuators. Interfacial condensation reactions of flexible macromers with rigid monomers afford a series of freestanding CCP membranes. Notably, it is the first example where crosslinked polymers show high crystallinity and porosity. Moreover, the CCP membranes exhibit good mech. properties and interesting vapor-triggered actuation performance, which is reversible and repeatable. We find that the unusual polymer structures, high vapor sorption, and anisotropic membranes contribute to the directional deformation performance of the CCP actuators. The synthesis approach in this work provides new insights into the design and fabrication of smart materials for advanced applications.

Angewandte Chemie, International Edition published new progress about Actuators. 23783-42-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11-Tetraoxatridecan-13-ol, and the molecular formula is C9H20O5, Related Products of ethers-buliding-blocks.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Ellison, Robert A. published the artcileComplexation as a factor in metalation reactions. Metalation of 1-methoxy-2-phenoxyethane, Recommanded Product: (2-Chloroethoxy)benzene, the main research area is lithiation anisole methoxyphenoxyethane; chelation metalation aryl.

The effect of side-chain chelation on the metalation rate of aryl rings by BuLi was determined by allowing anisole and MeOCH2CH2OPh (MPE) to compete for excess base. The ratio of MPE to anisole metalation was 13.9:1 and 14.4:1 in ether and hexane, resp. MPE gave PhOH and PhOCH:CH2 as by-products. Labeling experiments showed the PhOH arose from both inter- and intramol. routes. Evidence for a 2:1 complex between BuLi and MPE was presented.

Journal of Organic Chemistry published new progress about Metalation. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Recommanded Product: (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem