Month: December 2022

Hu, Xiaojuan published the artcileBetter force fields start with better data: A data set of cation dipeptide interactions, Recommanded Product: (S)-2-Amino-4-(methylthio)butanoic acid, the publication is Scientific Data (2022), 9(1), 327, database is CAplus and MEDLINE.

We present a data set from a first-principles study of amino-methylated and acetylated (capped) dipeptides of the 20 proteinogenic amino acids – including alternative possible side chain protonation states and their interactions with selected divalent cations (Ca²⁺, Mg²⁺ and Ba²⁺). The data covers 21,909 stationary points on the resp. potential-energy surfaces in a wide relative energy range of up to 4 eV (390 kJ/mol). Relevant properties of interest, like partial charges, were derived for the conformers. The motivation was to provide a solid data basis for force field parameterization and further applications like machine learning or benchmarking. In particular the process of creating all this data on the same first-principles footing, i.e. d.-functional theory calculations employing the generalized gradient approximation with a van der Waals correction, makes this data suitable for first principles data-driven force field development. To make the data accessible across domain borders and to machines, we formalized the metadata in an ontol.

Scientific Data published new progress about 63-68-3. 63-68-3 belongs to catalysis-chemistry, auxiliary class Natural product, name is (S)-2-Amino-4-(methylthio)butanoic acid, and the molecular formula is C5H11NO2S, Recommanded Product: (S)-2-Amino-4-(methylthio)butanoic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Corbierre, Muriel K. published the artcilePreparation of Thiol-Capped Gold Nanoparticles by Chemical Reduction of Soluble Au(I)-Thiolates, Recommanded Product: 2,4,6-Triisopropylbenzenethiol, the publication is Chemistry of Materials (2005), 17(23), 5691-5696, database is CAplus.

A novel preparation method of thiol-stabilized gold nanoparticles is described. Soluble Au(I)-thiolate complexes were prepared, isolated, and reduced with Superhydride (lithium tri-Et borohydride) in suitable inert solvents. The dimensions of the resulting gold nanoparticles were compared to those prepared using conventional methods (i.e., that use a mixture of Au(III) salts and thiols as the initial reagents). The sizes (and size dispersity) of the thiol-capped gold nanoparticles synthesized here are comparable to those prepared by the conventional methods used.

Chemistry of Materials published new progress about 22693-41-0. 22693-41-0 belongs to catalysis-chemistry, auxiliary class Other Functionalization Reagent, name is 2,4,6-Triisopropylbenzenethiol, and the molecular formula is C15H24S, Recommanded Product: 2,4,6-Triisopropylbenzenethiol.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Zhang, Wenwen published the artcileSynthesis of cross-linked triple shape memory polyurethane with self-healing functionalities, Recommanded Product: 2,2′-Dithiodibenzoic acid, the publication is Polymer Testing (2021), 107099, database is CAplus.

A series of shape memory polymers (SMPs) comprising poly (10-hydroxydecanoate) (PHDA) and polyethylene glycol (PEG) oligomer were facilely prepared The effect of PEG content on the thermal dynamic properties of the crosslinking network were studied by differential scanning calorimetry (DSC) and dynamic mech. anal. (DMA). The obtained polyurethane has two separated melting temperatures (T_m), which make the material a triple SMP. The shaped specimen only needs 8 s to get a 98.5% the shape recovery. Furthermore, disulfide bonds were introduced into the polyurethane to give the triple SMP self-healing ability. The synthetic polymer exhibited a self-healing efficiency of 78.3%. The healed samples could lift a weight of 100 g, which is 150 times of its own weight, without tearing. This polyurethane exhibits impressive triple-shape memory ability and a high potential for biomedical applications.

Polymer Testing published new progress about 119-80-2. 119-80-2 belongs to catalysis-chemistry, auxiliary class sulfides,Carboxylic acid,Benzene, name is 2,2′-Dithiodibenzoic acid, and the molecular formula is C10H16O2, Recommanded Product: 2,2′-Dithiodibenzoic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Medrano, Mayte published the artcileCD4⁺ and CD8⁺ T-cell responses in bone marrow to fatty acids in high-fat diets, Formula: C22H32O2, the publication is Journal of Nutritional Biochemistry (2022), 109057, database is CAplus and MEDLINE.

Obesity is associated with disruptions in the adaptive immune system; however, dietary fatty acids in high-fat diets (HFDs) that induce obesity have consequences that are currently unclear regarding T-cell maintenance in bone marrow (BM). C57BL/6J mice were randomly assigned to isocaloric HFDs formulated with dietary fats rich in saturated fatty acids (SFAs), monounsaturated fatty acids (MUFAs), or MUFAs supplemented with eicosapentaenoic and docosahexaenoic acids for 20 wk, followed by an anal. of the immunophenotypic feature of lymphocytes (CD3⁺) T and their subsets CD4⁺ and CD8⁺ T cells in spleen and BM, identification of fatty acids in BM extracellular fluid and anal. of the correspondence between fatty acids with the frequency of T-cell subsets in BM. Splenic CD3⁺ T cells were reduced irresp. of HFDs. In BM, CD3⁺ T cells were reduced after HFD-SFAs, while CD4⁺ T cells were increased after HFDs enriched in MUFAs and CD8⁺ T cells were reduced irresp. of HFDs. In BM extracellular fluid, the content of palmitic and myristic acids increased after HFD-SFAs and that of oleic acid increased after HFDs enriched in MUFAs. There was a statistical correspondence between HFD-induced changes in fatty acids in BM extracellular fluid and HFD-induced changes in the frequency of CD3⁺ and CD4⁺ T cells in BM. These findings reveal an undervalued critical role for dietary fatty acids in the selective acquisition of T-cell subsets in BM, highlighting that oleic acid existing in the surroundings of T-cell niches during HFD-induced obesity could be instrumental in the maintenance of CD4⁺ T cells.

Journal of Nutritional Biochemistry published new progress about 6217-54-5. 6217-54-5 belongs to catalysis-chemistry, auxiliary class Alkenyl,Carboxylic acid,Aliphatic hydrocarbon chain,Metabolic Enzyme,RAR/RXR,Natural product, name is Docosahexaenoic Acid, and the molecular formula is C22H32O2, Formula: C22H32O2.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Ivashkin, Pavel published the artcile[¹⁸F]CuCF₃, a [¹⁸F]trifluoromethylating agent for aryl boronic acids and aryl iodides, Application In Synthesis of 17351-62-1, the publication is Chemistry – A European Journal (2014), 20(31), 9514-9518, database is CAplus and MEDLINE.

Positron emission tomog. has emerged as the leading method for medical imaging with fluorine-18 as the most widely used radioactive isotope. Here we report a semi-automated method for the preparation of valuable [¹⁸F]trifluoromethylcopper, as well as its use for the radiosynthesis of [¹⁸F]trifluoromethylarenes and heteroarenes. Mild conditions of [¹⁸F]trifluoromethylation make this method particularly useful for the radiosynthesis of pharmacol. relevant [¹⁸F]trifluoromethylarenes and heteroarenes. The structure of S-difluoromethyl-S-mesityl-S-phenylsulfonium tetra(3,5-bis(trifluoromethyl)phenyl)borate was established on the basis of the spectroscopic anal. and confirmed by the single crystal x-ray diffraction anal. [triclinic, space group P-1, a 12.690(3), b 12.842(3), c 17.467(4) ?, ¦Á 86.163(4), ¦Â 80.586(4), ¦Ã 70.463(4)¡ã, V 2646.2(1) ?³, Z 2].

Chemistry – A European Journal published new progress about 17351-62-1. 17351-62-1 belongs to catalysis-chemistry, auxiliary class Salt,Amine, name is Tetrabutylammonium hydrogencarbonate, and the molecular formula is C17H37NO3, Application In Synthesis of 17351-62-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Wood, Mark C. published the artcileChiral neutral zirconium amidate complexes for the asymmetric hydroamination of alkenes, Name: 2,2-Diallylpent-4-en-1-amine, the publication is Angewandte Chemie, International Edition (2007), 46(3), 354-358, database is CAplus and MEDLINE.

The first C2-sym. amidate complexes of zirconium were used for catalytic asym. hydroaminations of amino alkenes to prepare chiral gem-disubstituted pyrrolidines with up to 93% ee (see scheme). These modular amidate complexes are easily prepared from com. available chiral diamines, acid chlorides, and Zr(NMe₂)₄.

Angewandte Chemie, International Edition published new progress about 928836-00-4. 928836-00-4 belongs to catalysis-chemistry, auxiliary class Alkenyl,Amine,Aliphatic hydrocarbon chain, name is 2,2-Diallylpent-4-en-1-amine, and the molecular formula is C12H10FeO4, Name: 2,2-Diallylpent-4-en-1-amine.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Xu, Li-Juan published the artcileNovel 1D chain coordination polymer constructed by neodymium(III) and natrium(I) with 1,2-phenylenedioxydiacetic acid, Category: catalysis-chemistry, the publication is Wuji Huaxue Xuebao (2009), 25(12), 2197-2201, database is CAplus.

A complex [NaNd(BDOA)₂(H₂O)₂]¡¤4H₂O (BDOA = 1,2-phenylenedioxydiacetate) was prepared by solvent method. The title complex was characterized by X-ray single-crystal diffraction. The complex belongs to triclinic system with space group P1?, a = 0.874 090(10) nm, b = 1.230 49(2) nm, c = 1.270 79(2) nm, ¦Á = 76.039 0(10)¡ã, ¦Â = 78.285 0(10)¡ã, ¦Ã = 84.489 0(10)¡ã, V = 1.297 21(3) nm³, Z = 2, F(000) = 726, R₁ = 0.023 4, wR₂ = 0.056 7. Two kinds of centers metal ions Nd³⁺ and Na⁺ ions are in the complex. Metal ions are connected into a 1D chain through water oxygen atoms, tridentate carboxylate oxygen and bidentate caboxylate oxygen atoms. Each Nd³⁺ ion is coordinated by four carboxylate oxygen atoms, four ether oxygen atoms from two BDOA ligands and two water mols. The Na⁺ is coordinated by four carboxylate oxygen atoms and two water mols. The adjacent 1D chains are connected by hydrogen bonds and ¦Ð-¦Ð stacking interactions into 3D supramol. structure.

Wuji Huaxue Xuebao published new progress about 5411-14-3. 5411-14-3 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Ether, name is 2,2-(1,2-Phenylenebis(oxy))diacetic acid, and the molecular formula is C25H34N4O2S, Category: catalysis-chemistry.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Yuan, Pei published the artcileEffects of pore size, mesostructure and aluminum modification on FDU-12 supported NiMo catalysts for hydrodesulfurization, Product Details of C14H14, the publication is Petroleum Science (2020), 17(6), 1737-1751, database is CAplus.

A series of NiMo/FDU-12 catalysts with tunable pore diameters and mesostructures have been controllably synthesized by adjusting the synthetic hydrothermal temperature and applied for the hydrodesulfurization of dibenzothiophene and its derivative The state-of-the-art electron tomog. revealed that the pore sizes of FDU-12 supports were enlarged with the increase in the hydrothermal temperature and the mesostructures were transformed from ordered cage-type pores to locally disordered channels. Meanwhile, the MoS₂ morphol. altered from small straight bar to semibending arc to spherical shape and finally to larger straight bar with the change of support structures. Among them, FDU-12 hydrothermally treated at 150¡ãC possessed appropriate pore diameter and connected pore structure and was favorable for the formation of highly active MoS₂ with curved morphol.; thus, its corresponding catalyst exhibited the best HDS activity. Furthermore, it was indicated that the isomerization pathway could be significantly improved for HDS of 4,6-dimethyldibenzothiophene after the addition of aluminum, which was expected to be applied to the removal of the macromol. sulfur compounds Our study sheds lights on the relationship between support effect, active sites morphol. and HDS performance, and also provides a guidance for the development of highly active HDS catalysts.

Petroleum Science published new progress about 613-33-2. 613-33-2 belongs to catalysis-chemistry, auxiliary class Benzene, name is 4,4′-Dimethyldiphenyl, and the molecular formula is C26H26N4O7, Product Details of C14H14.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Zhu, Lingjian published the artcile¦Â-Alanine-DBU: a highly efficient catalytic system for Knoevenagel-Doebner reaction under mild conditions, Recommanded Product: (E)-3-(3-Nitrophenyl)acrylic acid, the publication is Chinese Journal of Chemistry (2012), 30(1), 139-143, database is CAplus.

A mild and efficient Knoevenagel-Doebner reaction from malonic acid and a wide range of aldehydes was catalyzed by a catalytic system consisting of ¦Â-alanine and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU), affording the corresponding (E)-¦Á,¦Â-unsaturated carboxylates in good to excellent yields and with high stereoselectivity. The advantage of the method is that the reaction could proceed smoothly at ambient temperature so that it can tolerate a variety of functional groups and avoid unnecessary side reactions.

Chinese Journal of Chemistry published new progress about 1772-76-5. 1772-76-5 belongs to catalysis-chemistry, auxiliary class Benzenes, name is (E)-3-(3-Nitrophenyl)acrylic acid, and the molecular formula is C11H15NOS, Recommanded Product: (E)-3-(3-Nitrophenyl)acrylic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Li, Wenlong published the artcileABCB1 restricts brain accumulation of the novel ROR¦Ã agonist cintirorgon, while OATP1A/1B and CYP3A limit its oral availability, Application In Synthesis of 2055536-64-4, the publication is European Journal of Pharmaceutics and Biopharmaceutics (2022), 135-146, database is CAplus and MEDLINE.

Cintirorgon (LYC-55716), a first-in-class, small-mol., oral selective ROR¦Ã agonist, has been developed as a new immuno-oncol. drug for solid tumors. We here studied the functions of the ABCB1 and ABCG2 multidrug efflux transporters, the OATP1A/1B uptake transporters, and the drug-metabolizing CYP3A enzyme complex in cintirorgon pharmacokinetics using genetically modified mouse models. Cintirorgon was modestly transported by human ABCB1 and mouse Abcg2 in vitro. Upon oral administration at 40 mg/kg, net cintirorgon brain penetration was enhanced in Abcb1a/1b^-/- (2.1-fold) and Abcb1a/1b;Abcg2^-/- (2.7-fold) relative to wild-type mice. Deficiency of Oatp1a/1b led to a substantial (2.4-fold) increase in cintirorgon systemic exposure, with a corresponding (2.3-fold) decrease in hepatic distribution. However, these changes were not rescued in mice overexpressing human OATP1B1 or human OATP1B3 in liver, although this did partially reverse the altered cintirorgon glucuronide pharmacokinetics in Oatp1a/1b^-/- mice. In Cyp3a^-/- mice, the cintirorgon plasma AUC_0-8h was 1.4-fold increased, and then decreased by 1.5-fold upon overexpression of transgenic human CYP3A4 in intestine and liver. Cintirorgon brain accumulation was thus markedly restricted by ABCB1. Mouse Oatp1a/1b mediated cintirorgon uptake into the liver, thus limiting its plasma exposure. Moreover, oral availability of cintirorgon was limited by CYP3A. These insights could help optimizing cintirorgon¡äs clin. application.

European Journal of Pharmaceutics and Biopharmaceutics published new progress about 2055536-64-4. 2055536-64-4 belongs to catalysis-chemistry, auxiliary class Metabolic Enzyme,ROR, name is (S)-3-(6-(3-(Difluoromethoxy)-5-fluorophenyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)-2,2-dimethylpropanoic acid, and the molecular formula is C27H23F6NO6S, Application In Synthesis of 2055536-64-4.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia