Tag: M.W=100-150

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

Latosinska, J. N. published the artcileNature of Isomerism of Solid Isothiourea Salts, Inhibitors of Nitric Oxide Synthases, As Studied by ¹H-¹⁴N Nuclear Quadrupole Double Resonance, X-ray, and Density Functional Theory/Quantum Theory of Atoms in Molecules, Name: 1,1-Dimethylthiourea, the publication is Journal of Physical Chemistry A (2012), 116(5), 1445-1463, database is CAplus and MEDLINE.

Isothioureas, inhibitors of nitric oxide synthases, have been studied exptl. in solid state by nuclear quadrupole double resonance (NQDR) and X-ray methods and theor. by the quantum theory of atoms in mols./d. functional theory. Resonance frequencies on ¹⁴N have been detected and assigned to particular nitrogen sites in each mol. The crystal packings of (S)-3,4-dichlorobenzyl-N-methylisothiouronium chloride with the disordered chlorine positions in benzene ring and (S)-butyloisothiouronium bromide have been resolved in X-ray diffraction studies. ¹⁴N NQDR spectra have been found good indicators of isomer type and strength of intra- or intermol. N-H¡¤¡¤¡¤X (X = Cl, Br) interactions. From among all salts studied, only for (S)-2,3,4,5,6-pentabromobenzylisothiouronium chloride are both nitrogen sites equivalent, which has been explained by the slow exchange. This unique structural feature can be a key factor in the high biol. activity of (S)-2,3,4,5,6-pentabromobenzylisothiouronium salts.

Journal of Physical Chemistry A published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, Name: 1,1-Dimethylthiourea.

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

Feeny, Rachel M. published the artcileSultam thioureas: synthesis and antiviral activity against West Nile virus, Category: catalysis-chemistry, the publication is Synlett (2012), 23(2), 301-305, database is CAplus.

The syntheses of eleven sultam thioureas, including nine new compounds, are described. These compounds were synthesized from thioureas and include the first sultam thioureas in which the two thiourea nitrogen groups are not identical. In addition, the first X-ray crystal structures of sultam thioureas and the antiviral activity of these compounds against West Nile virus (WNV) are reported.

Synlett published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, Category: catalysis-chemistry.

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

Nguyen, Hai Truong published the artcileIntermolecular and Intramolecular Friedel-Crafts Acylation of Carboxylic Acids using Binary Ionic Liquids: An Experimental and Computational Study, Recommanded Product: 2-Methylbenzoic acid, the publication is ChemistrySelect (2022), 7(2), e202103708, database is CAplus.

In this study, the desired products 2-RC₆H₄C(O)R¹ (R = H, Br, Cl, F, Me; R¹ = 4-methoxyphenyl, naphthalen-2-yl, 1H-indol-3-yl, etc.) were obtained at moderate to good yields under microwave irradiation for a short reaction time. The Friedel-Crafts cyclization of 4-phenylbutyric acid is more effective than 3-phenylpropionoic acid under the present method. The reaction mechanism is proposed by combining experiments with d. functional theory calculations, highlighting the critical role of ZnCl₂, triflate anion (CF3COO-) in binary ionic liquids, and acidic conditions in accommodating a kinetic accessible pathway making the C-C bond.

ChemistrySelect published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Recommanded Product: 2-Methylbenzoic acid.

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

Diaz, Celine published the artcileDetermining novel functions of Arabidopsis 14-3-3 proteins in central metabolic processes, COA of Formula: C3H12Cl2N2, the publication is BMC Systems Biology (2011), 192, database is CAplus and MEDLINE.

Background: 14-3-3 proteins are considered master regulators of many signal transduction cascades in eukaryotes. In plants, 14-3-3 proteins have major roles as regulators of nitrogen and carbon metabolism, conclusions based on the studies of a few specific 14-3-3 targets. Results: In this study, extensive novel roles of 14-3-3 proteins in plant metabolism were determined through combining the parallel analyses of metabolites and enzyme activities in 14-3-3 overexpression and knockout plants with studies of protein-protein interactions. Decreases in the levels of sugars and nitrogen-containing-compounds and in the activities of known 14-3-3-interacting-enzymes were observed in 14-3-3 overexpression plants. Plants overexpressing 14-3-3 proteins also contained decreased levels of malate and citrate, which are intermediate compounds of the tricarboxylic acid (TCA) cycle. These modifications were related to the reduced activities of isocitrate dehydrogenase and malate dehydrogenase, which are key enzymes of TCA cycle. In addition, we demonstrated that 14-3-3 proteins interacted with one isocitrate dehydrogenase and two malate dehydrogenases. There were also changes in the levels of aromatic compounds and the activities of shikimate dehydrogenase, which participates in the biosynthesis of aromatic compounds Conclusion: Taken together, our findings indicate that 14-3-3 proteins play roles as crucial tuners of multiple primary metabolic processes including TCA cycle and the shikimate pathway.

BMC Systems Biology published new progress about 10517-44-9. 10517-44-9 belongs to catalysis-chemistry, auxiliary class Salt,Amine,Aliphatic hydrocarbon chain, name is Propane-1,3-diamine dihydrochloride, and the molecular formula is C3H12Cl2N2, COA of Formula: C3H12Cl2N2.

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

Kurfurst, Antonin published the artcile4-(5-Phenyl-1,3,4-oxadiazol-2-yl)biphenyl-4′-carboxylic acid: its functional derivatives and their heterocyclization into 1,3-thiazine-6-thiones, Safety of 1,1-Dimethylthiourea, the publication is Collection of Czechoslovak Chemical Communications (1990), 55(11), 2722-30, database is CAplus.

The title acid (I; R = CO₂H) was prepared by hypobromite oxidation of acetyl derivative (I; R = COMe). The C-acylation of Cl₂C:CH₂ with acyl chloride (I; R = COCl) gave dichloroethenyl ketone (I; R = COCH:CCl₂), which on cyclocondensation with appropriate thioamides gave thiazinethiones (II; R¹ = Me, Ph, SMe, NH₂, NMe₂; X = O, S) and (III).

Collection of Czechoslovak Chemical Communications published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, Safety of 1,1-Dimethylthiourea.

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

Matsumura, Hideo published the artcileCoagulation behavior of vesicles composed of crown ethers and phospholipids caused by bolaform surfactants, Category: catalysis-chemistry, the publication is Journal of Colloid and Interface Science (1990), 139(2), 331-6, database is CAplus.

The colloid stability of mixed vesicles composed of two components, a crown ether with a long hydrocarbon chain and a phospholipid, against bolaform surfactants was studied. The critical coagulation concentration of primary ammonium ions of the bolaform for the vesicle is lower than that of corresponding quaternary ammonium ions, which can be attributed to the affinity difference between the two types of terminal ionic groups for the crown ether. The steric bulky effect of bolaform ions on the screening of the surface charges is negligible, but the hydrophobic interaction of a hydrocarbon chain connecting the two terminal ionic parts of the surfactants with the vesicle surface plays a significant role in the vesicle coagulation.

Journal of Colloid and Interface Science published new progress about 10517-44-9. 10517-44-9 belongs to catalysis-chemistry, auxiliary class Salt,Amine,Aliphatic hydrocarbon chain, name is Propane-1,3-diamine dihydrochloride, and the molecular formula is C3H12Cl2N2, Category: catalysis-chemistry.

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

Notzel, Marcus W. published the artcileCyclopropyl building blocks in organic synthesis. 66. A new and efficient access to thiazoline-4-carboxylates and cysteine derivatives incorporating cyclopropyl groups, SDS of cas: 6972-05-0, the publication is European Journal of Organic Chemistry (2001), 3025-3030, database is CAplus.

Under basic conditions (NaHCO₃, MeCN), thiocarboxamides, including N,N-thioureas, cleanly undergo Michael addition onto 2-chloro-2-cyclopropylideneacetates, attacking through the sulfur, and this is followed by an intramol. substitution to afford 5-spirocyclopropane-annelated thiazoline-4-carboxylates [I; R¹ = H, Me, Et, PhCH₂OCH₂CH₂, R² = (un)substituted Ph, Me, NMe₂, NMePh, etc.] in 37-92% yields. I are cysteine derivatives that possess a cyclopropyl or substituted cyclopropyl group in place of the gem-dimethyl-substituted ¦Â-carbon atom of penicillamine; they can be hydrolyzed to the hydrochloride salt of the amino acid by heating in acid. Under acidic conditions (CH₂Cl₂, HCl), the Michael adducts of thioamides onto 2-chloro-2-cyclopropylideneacetates are formed in high to virtually quant. yields. When treated with NaHCO₃ in MeCN, the adducts cyclize to thiazolinecarboxylates (51-82%), but in the presence of Ti(OiPr)₄ they form spirocyclopropane-annelated thiazinones (19-88%).

European Journal of Organic Chemistry published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, SDS of cas: 6972-05-0.

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

Thakral, Sumit published the artcile2′-Aryl-2,5′-bibenzoxazoles: Synthesis, crystal structure and evaluation of cytotoxicity against cervical (HeLa) and liver (HepG2) cancer cell lines, Related Products of catalysis-chemistry, the publication is Journal of Molecular Structure (2022), 133386, database is CAplus.

A library of twenty-four 2′-aryl-2,5′-bibenzoxazoles I [R¹ = H, Me, OH; R² = H, Me; R³ = H, Me, F, Cl, Br; R⁴ = H, Me; R⁵ = H, Cl] had been synthesized from 2-arylbenzoxazole-5-carboxylic acids which in turn were obtained by hydrolysis of Me 2-arylbenzoxazole-5-carboxylates in excellent yields. These carboxylates were prepared form Me 3-amino-4-hydroxybenzoate and readily available various benzoic acids. The bibenzoxazoles were characterized using NMR, FT-IR and HRMS techniques and the structure of compound I [R¹ = OH; R² = R³ = R⁴ = R⁵ = H] was established by X-ray crystallog. All the synthesized compounds were screened for cytotoxicity (in vitro) against cervical cancer (HeLa) and hepato-carcinoma (HepG2) cell lines and non-cancerous (HEK293) cell line. Compounds, I [R¹ = H, Me, OH; R² = H, Me; R³ = H, F, Br; R⁴ = R⁵ = H] showed good activity against HeLa cancer lines having the IC₅₀ values 4.787, 9.611 and 10.68¦ÌM, resp.

Journal of Molecular Structure published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C11H22N2O4, Related Products of catalysis-chemistry.

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

Talluri, Thirumala Rao published the artcileIntegrated multi-omics analyses reveals molecules governing sperm metabolism potentially influence bull fertility, Product Details of C5H11NO2S, the publication is Scientific Reports (2022), 12(1), 10692, database is CAplus and MEDLINE.

Bull fertility is of paramount importance in bovine industry because semen from a single bull is used to breed several thousands of cows; however, so far, no reliable test is available for bull fertility prediction. In the present study, spermatozoa from high- and low-fertility bulls were subjected to high-throughput transcriptomic, proteomic and metabolomic anal. Using an integrated multi-omics approach the mol. differences between high- and low-fertility bulls were identified. We identified a total of 18,068 transcripts, 5041 proteins and 3704 metabolites in bull spermatozoa, of which the expression of 4766 transcripts, 785 proteins and 33 metabolites were dysregulated between high- and low-fertility bulls. At transcript level, several genes involved in oxidative phosphorylation pathway were found to be downregulated, while at protein level genes involved in metabolic pathways were significantly downregulated in low-fertility bulls. We found that metabolites involved in Taurine and hypotaurine metabolism were significantly downregulated in low-fertility bulls. Integrated multi-omics anal. revealed the interaction of dysregulated transcripts, proteins and metabolites in major metabolic pathways, including Butanoate metabolism, Glycolysis and gluconeogenesis, Methionine and cysteine metabolism, Phosphatidyl inositol phosphate, pyrimidine metabolism and saturated fatty acid beta oxidation These findings collectively indicate that mols. governing sperm metabolism potentially influence bull fertility.

Scientific Reports 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 C3H12Cl2N2, Product Details of C5H11NO2S.

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