Month: October 2022

Bonin, Jeffrey P.; Sapienza, Paul J.; Wilkerson, Emily; Goldfarb, Dennis; Wang, Li; Herring, Laura; Chen, Xian; Major, Michael B.; Lee, Andrew L. published the artcile< Positive Cooperativity in Substrate Binding by Human Thymidylate Synthase>, Reference of 58-97-9, the main research area is pos cooperativity substrate binding thymidylate synthase.

Thymidylate synthase (TS) catalyzes the production of the nucleotide dTMP from deoxyuridine monophosphate (dUMP), making the enzyme necessary for DNA replication and consequently a target for cancer therapeutics. TSs are homodimers with active sites separated by ∼30 Å. Reports of half-the-sites activity in TSs from multiple species demonstrate the presence of allosteric communication between the active sites of this enzyme. A simple explanation for the neg. allosteric regulation occurring in half-the-sites activity would be that the two substrates bind with neg. cooperativity. However, previous work on Escherichia coli TS revealed that dUMP substrate binds without cooperativity. To gain further insight into TS allosteric function, binding cooperativity in human TS is examined here. Isothermal titration calorimetry and two-dimensional lineshape anal. of NMR titration spectra are used to characterize the thermodn. of dUMP binding, with a focus on quantification of cooperativity between the two substrate binding events. We find that human TS binds dUMP with ∼9-fold entropically driven pos. cooperativity (ρITC = 9 ± 1, ρNMR = 7 ± 1), in contrast to the apparent strong neg. cooperativity reported previously. Our work further demonstrates the necessity of globally fitting isotherms collected under various conditions, as well as accurate determination of binding competent protein concentration, for calorimetric characterization of homotropic cooperative binding. Notably, an initial curvature of the isotherm is found to be indicative of pos. cooperative binding. Two-dimensional lineshape anal. NMR is also found to be an informative tool for quantifying binding cooperativity, particularly in cases in which bound intermediates yield unique resonances.

Biophysical Journalpublished new progress about Enzyme functional sites, active. 58-97-9 belongs to class tetrahydrofurans, and the molecular formula is C9H13N2O9P, Reference of 58-97-9.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Ahn, Woo-Chan; Aroli, Shashanka; Kim, Jin-Hahn; Moon, Jeong Hee; Lee, Ga Seal; Lee, Min-Ho; Sang, Pau Biak; Oh, Byung-Ha; Varshney, Umesh; Woo, Eui-Jeon published the artcile< Covalent binding of uracil DNA glycosylase UdgX to abasic DNA upon uracil excision>, Application of C9H13N2O9P, the main research area is covalent binding uracil DNA glycosylase udgx abasic upon excision.

Uracil DNA glycosylases (UDGs) are important DNA repair enzymes that excise uracil from DNA, yielding an abasic site. Recently, UdgX, an unconventional UDG with extremely tight binding to DNA containing uracil, was discovered. The structure of UdgX from Mycobacterium smegmatis in complex with DNA shows an overall similarity to that of family 4 UDGs except for a protruding loop at the entrance of the uracil-binding pocket. Surprisingly, H109 in the loop was found to make a covalent bond to the abasic site to form a stable intermediate, while the excised uracil remained in the pocket of the active site. H109 functions as a nucleophile to attack the oxocarbenium ion, substituting for the catalytic water mol. found in other UDGs. To our knowledge, this change from a catalytic water attack to a direct nucleophilic attack by the histidine residue is unprecedented. UdgX utilizes a unique mechanism of protecting cytotoxic abasic sites from exposure to the cellular environment.

Nature Chemical Biologypublished new progress about Enzyme functional sites, active. 58-97-9 belongs to class tetrahydrofurans, and the molecular formula is C9H13N2O9P, Application of C9H13N2O9P.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Li, Pengfei; Lan, Hongling; Chen, Kuo; Ma, Xiupeng; Wei, Bingxin; Wang, Ming; Li, Peng; Hou, Yingfei; Jason Niu, Q. published the artcile< Novel high-flux positively charged aliphatic polyamide nanofiltration membrane for selective removal of heavy metals>, Recommanded Product: Cyclobuta[1,2-c:3,4-c’]difuran-1,3,4,6(3aH,3bH,6aH,6bH)-tetraone, the main research area is aliphatic polyamide nanofiltration membrane heavy metal removal separation.

The toxic heavy metals produced by the discharge of industrial wastewater pose a serious threat to the ecol. environment and human health. Nanofiltration (NF) membrane separation technol. is widely used in fields such as water softening, heavy metal removal and dye separation due to its environmental friendliness and low cost. Herein, a novel pos. charged aliphatic polyamide NF membrane (PEI-BTC) has been developed by using 1,2,3,4-cyclobutane tetracarboxylic acid chloride (BTC) monomer bearing a stereoscopic structure which undergoes classic interfacial polymerization (IP) with polyethyleneimine (PEI) on the Polyether sulfone (PES) support membrane. The physicochem. properties revealed that the PEI-BTC membrane had a larger mean effective pore size (0.285 nm), a thinner separation layer (40 nm) and a stronger pos. charged membrane surface (IEP = 7.25) than the traditional PEI-TMC membrane. Compared with previously reported PEI-based and com. NF membranes, the optimized PEI-BTC membrane exhibits a higher MgCl2 (2000 ppm) rejection of 97.53% and pure water flux of 156.85 kg·m-2·h-1 at 1.0 MPa. Moreover, the prepared PEI-BTC NF membrane shows excellent toxic heavy metal (1000 ppm) removal efficiency in the order of Mn (98.78%) > Zn (98.32%) > Ni (97.74%) > Cu (95.67%) > Cd (90.49%). The results demonstrate that the prepared pos. charged aliphatic polyamide NF membrane (PEI-BTC) has a unique industrial production potential for water softening and heavy metal removal.

Separation and Purification Technologypublished new progress about Contact angle. 4415-87-6 belongs to class tetrahydrofurans, and the molecular formula is C8H4O6, Recommanded Product: Cyclobuta[1,2-c:3,4-c’]difuran-1,3,4,6(3aH,3bH,6aH,6bH)-tetraone.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Kumar, Abhinav; Srivastava, Rajendra published the artcile< Pd-Decorated Magnetic Spinels for Selective Catalytic Reduction of Furfural: Interplay of a Framework-Substituted Transition Metal and Solvent in Selective Reduction>, SDS of cas: 97-99-4, the main research area is selective reduction furfural palladium magnetic spinel.

The reduction of functional platform chems., such as furfural, to industrially important chems. and fuel requires precise modulation of surface reactivity of the catalyst to obtain the desired reactivity and selectivity. In this study, the selective reduction of furfural (FAL) to furfuryl alc. (FOL) and tetrahydrofurfuryl alc. (THFA) is achieved by the transition metal interplay in the framework structure of magnetic spinels Fe3O4 and by modulating the reaction medium. Herein, FAL is selectively and quant. reduced to FOL in water at very mild reaction conditions over Pd-decorated CuFe2O4, whereas FAL is selectively converted to THFA in hexane at mild reaction conditions over Pd-decorated NiFe2O4, using H2 as an economical reducing agent. The Pd loading, reaction temperature, H2 pressure, and reaction time are minimized to obtain the best selectivity toward THFA. Different modes of FAL adsorption occur on CuFe2O4 and NiFe2O4 surfaces. Dissociative adsorption of H2 occurs on Pd sites to form Pd-H species, followed by transfer hydrogenation from Pd-H to FAL adsorbed on spinels, leading to the formation of FOL or THFA. Efficient magnetic recyclability and the hot filtration test show that the catalyst exhibits no significant loss in the activity even after five recycles. Catalysts exhibit very high activity, selectivity, and low activation energy, which are very attractive for academic and industrial points of view.

ACS Applied Energy Materialspublished new progress about Activation energy. 97-99-4 belongs to class tetrahydrofurans, and the molecular formula is C5H10O2, SDS of cas: 97-99-4.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Zhang, Lin; Badea, Beth Ann; Enyeart, Debra; Berger, Elaine M.; Mais, Dale E.; Boehm, Marcus F. published the artcile< Synthesis of isotopically labeled 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethenyl]benzoic acid (LGD1069), a potent retinoid X receptor-selective Ligand>, Electric Literature of 5455-94-7, the main research area is isotopically labeled retinoid preparation binding receptor; benzoic acid naphthylethenyl preparation binding receptor; naphthylethenylbenzoic acid preparation binding receptor.

LGD1069, 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethenyl]benzoic acid, is the first retinoid X receptor (RXR)-selective retinoid to enter clin. trials for treatment of dermatol. diseases and cancer. In order to exam. biol. properties such as receptor binding, metabolism and bioavailability, [13C]-, [14C]-, and [3H]-labeled LGD1069 is required. Herein, the authors describe synthetic methods for preparing isotopically labeled homologs of LGD1069 and [3H]-9-cis-retinoic acid with RXR active retinoids. The final radiolabeled products, [6,7-3H]-LGD1069 and 3-[14C]-LGD1069 have specific activities of 56 Ci/mmol and 49 mCi/mmol, resp. Radiochem. purities are 99.5% for [6,7-3H]-LGD1069 and 99.0% for 3-[14C]-LGD1069. The chem. purity is 99.0% for 3-[13CD3]-LGD1069. Competition binding studies with known retinoids show similar Kd values when either [6,7-32H]-LGD1069 or [3H]-9-cis-retinoic acid as the radioligand.

Journal of Labelled Compounds & Radiopharmaceuticalspublished new progress about Receptors Role: BSU (Biological Study, Unclassified), BUU (Biological Use, Unclassified), BIOL (Biological Study), USES (Uses). 5455-94-7 belongs to class tetrahydrofurans, and the molecular formula is C8H14O2, Electric Literature of 5455-94-7.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Henschel, Henning; Andersson, Alfred T.; Jespers, Willem; Mehdi Ghahremanpour, Mohammad; van der Spoel, David published the artcile< Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields>, Safety of (Tetrahydrofuran-2-yl)methanol, the main research area is IR spectrum similarity force field database.

IR spectroscopy can provide significant insight into the structures and dynamics of mols. of all sizes. The information that is contained in the spectrum is, however, often not easily extracted without the aid of theor. calculations or simulations. We present here the calculation of the IR spectra of a database of 703 gas phase compounds with four different force fields (CGenFF, GAFF-BCC, GAFF-ESP, and OPLS) using normal-mode anal. Modern force fields increasingly use virtual sites to describe, e.g., lone-pair electrons or the σ-holes on halogen atoms. This requires some adaptation of code to perform normal-mode anal. of such compounds,the implementation of which into the GROMACS software is briefly described as well. For the quant. comparison of the obtained spectra with exptl. reference data, we discuss the application of two different statistical correlation coefficients, Pearson and Spearman. The advantages and drawbacks of the different methods of comparison are discussed, and we find that both methods of comparison give the same overall picture, showing that present force field methods cannot match the performance of quantum chem. methods for the calculation of IR spectra.

Journal of Chemical Theory and Computationpublished new progress about Alcohols Role: PRP (Properties). 97-99-4 belongs to class tetrahydrofurans, and the molecular formula is C5H10O2, Safety of (Tetrahydrofuran-2-yl)methanol.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Rodina, Liudmila L.; Galkina, Olesia S.; Maas, Gerhard; Platz, Matthew S.; Nikolaev, Valerij A. published the artcile< A New Method for C-H Functionalization of Aliphatic Compounds by an Unusual Photochemical Reaction of Diazoketones without Elimination of Nitrogen>, Reference of 5455-94-7, the main research area is diazotetrahydrofuranone aliphatic compound Wolff rearrangement photochem; hydrazone diazotetrahydrofuranyl preparation; aliphatic compound diazotetrahydrofuranone Wolff rearrangement photochem; bisfuranylhydrazonoethane preparation.

Benzophenone-sensitized reactions of 4-diazotetrahydrofuran-3(2H)-ones with H-donors such as THF, 1,4-dioxane, cyclohexane and di-Et ether, occur without elimination of nitrogen and give rise to the corresponding N-substituted hydrazones or bis-hydrazonoethanes due to a formal insertion of the terminal N atom of diazo group into α-C-H bonds of ethers and aliphatic hydrocarbons, with yields of up to 78 %. Long-wavelength UV irradiation (λ>310 nm) was most suitable for this process, whereas oxygen mols. adequately quench the triplet excited state of the diazoketone and reduce the preparative yields of C-H-insertion products. Hence this photochem. reaction of diazoketones could be used for C-H functionalization of different aliphatic compounds

Asian Journal of Organic Chemistrypublished new progress about Aliphatic hydrocarbons Role: RCT (Reactant), RACT (Reactant or Reagent). 5455-94-7 belongs to class tetrahydrofurans, and the molecular formula is C8H14O2, Reference of 5455-94-7.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Tran, Luc-Sy; Carstensen, Hans-Heinrich; Lamoureux, Nathalie; Foo, Kae Ken; Gosselin, Sylvie; El Bakali, Abderrahman; Gasnot, Laurent; Desgroux, Pascale published the artcile< Exploring the Flame Chemistry of C5 Tetrahydrofuranic Biofuels: Tetrahydrofurfuryl Alcohol and 2-Methyltetrahydrofuran>, Name: (Tetrahydrofuran-2-yl)methanol, the main research area is flame chem C5 tetrahydrofuranic biofuels tetrahydrofurfuryl alc Methyltetrahydrofuran.

Recently, the combustion chem. of tetrahydrofurfuryl alc. (THFA), a potential biofuel, was investigated in a stoichiometric 20 mol % THFA/methane co-fueled premixed flame at 5.3 kPa by our group. With regard to this, we continue to further explore the combustion chem. of this biofuel to understand the influence of THFA-doping amounts on the flame chem. of its mixture with methane and the impact of the alc. function of THFA on the product spectrum compared to its non-alc. fuel counterpart, i.e., 2-methyltetrahydrofuran (MTHF). To accomplish the above said objective, a methane flame, a 10% THFA/methane flame, and a 20% MTHF/methane flame were addnl. analyzed at similar conditions using gas chromatog. for quant. species detection and NO laser-induced fluorescence thermometry. More than 40 species (reactants, CO, CO2, H2O, H2, and about 14 hydrocarbons as well as 26 oxygenated intermediates up to 5 carbon atoms) were quantified for each doped biofuel flame. The product distributions and consumption pathways of THFA are similar for the 10 and 20% THFA-doped flames. The maximum yields of most products increase linearly with the amount of doped THFA. However, some species do not follow this trend, indicating interaction chem. between methane and THFA, which is found to be mainly caused by the reaction of the Me radical. The difference in the chem. structure in THFA and MTHF has no notable impact on the mole fractions of CO, CO2, H2O, and H2, but significant differences exist for the yields of intermediate species. The doped THFA flame produces more aldehydes, alcs., and ethers but forms clearly less ketones and hydrocarbons. A slightly upgraded version of our previous kinetic model reproduces most exptl. data well and is able to explain the observed differences in intermediate production

Energy & Fuelspublished new progress about Alcohols Role: PRP (Properties), TEM (Technical or Engineered Material Use), USES (Uses). 97-99-4 belongs to class tetrahydrofurans, and the molecular formula is C5H10O2, Name: (Tetrahydrofuran-2-yl)methanol.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Liu, Wei; Yang, Yusen; Chen, Lifang; Xu, Enze; Xu, Jiaming; Hong, Song; Zhang, Xin; Wei, Min published the artcile< Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural>, Application In Synthesis of 97-99-4, the main research area is nickel molybdenum intermetallic compound furfural hydrodeoxygenation catalyst.

Activation of oxygen-containing functional groups plays a key role in sustainable biomass upgrading and conversion. In this work, a NiMo intermetallic compound (IMC) catalyst was prepared based on layered double hydroxides (LDHs) precursors, which displayed prominent catalytic performance for furfural hydrodeoxygenation (HDO) to 2-methylfuran (2-MF) (yield: 99%) at a rather low hydrogen pressure (0.1 MPa), significantly superior to NiMo alloy, monometallic Ni and other Ni-based catalysts ever reported. CO-IR, STEM, EXAFS and XANES give direct evidences that the atomically-ordered Ni/Mo sites in NiMo IMC determine the uniform bridging-type adsorption mode of C=O bond in furfural while adsorption of furan ring is extremely suppressed. In situ FT-IR and DFT calculation further substantiate that ordered Ni-Mo bimetallic sites of IMC, in contrast to the random at. sequence in NiMo alloy, facilitate the activation and cleavage of C-OH bond in the intermediate (furfuryl alc., FOL), accounting for the production of 2-MF. This work demonstrates the decisive effect of atomically-ordered active sites in IMC catalyst on activation of oxygen-containing functional groups and product selectivity, which can be extended to catalytic upgrading of biomass-derived platform mols.

Applied Catalysis, B: Environmentalpublished new progress about Deoxidation. 97-99-4 belongs to class tetrahydrofurans, and the molecular formula is C5H10O2, Application In Synthesis of 97-99-4.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Li, Lei; Huang, Kai-Lieh; Gao, Yipeng; Cui, Ya; Wang, Gao; Elrod, Nathan D.; Li, Yumei; Chen, Yiling Elaine; Ji, Ping; Peng, Fanglue; Russell, William K.; Wagner, Eric J.; Li, Wei published the artcile< An atlas of alternative polyadenylation quantitative trait loci contributing to complex trait and disease heritability>, SDS of cas: 58-97-9, the main research area is human alternative polyadenylation QTL linkage mapping disease heritability.

Genome-wide association studies have identified thousands of noncoding variants associated with human traits and diseases. However, the functional interpretation of these variants is a major challenge. Here, we constructed a multi-tissue atlas of human 3’UTR alternative polyadenylation (APA) quant. trait loci (3’aQTLs), containing approx. 0.4 million common genetic variants associated with the APA of target genes, identified in 46 tissues isolated from 467 individuals (Genotype-Tissue Expression Project). Mechanistically, 3’aQTLs can alter poly(A) motifs, RNA secondary structure and RNA-binding protein-binding sites, leading to thousands of APA changes. Our CRISPR-based experiments indicate that such 3’aQTLs can alter APA regulation. Furthermore, we demonstrate that mapping 3’aQTLs can identify APA regulators, such as La-related protein 4. Finally, 3’aQTLs are colocalized with approx. 16.1% of trait-associated variants and are largely distinct from other QTLs, such as expression QTLs. Together, our findings show that 3’aQTLs contribute substantially to the mol. mechanisms underlying human complex traits and diseases.

Nature Geneticspublished new progress about 3′-Untranslated region Role: BSU (Biological Study, Unclassified), PRP (Properties), BIOL (Biological Study). 58-97-9 belongs to class tetrahydrofurans, and the molecular formula is C9H13N2O9P, SDS of cas: 58-97-9.

Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem