Month: October 2022

Aryal, Gyan H.; Rana, Ganesh R.; Guo, Fei; Hunter, Kenneth W.; Huang, Liming published the artcile< Heparin sensing based on multisite-binding induced highly ordered perylene nanoaggregates>, HPLC of Formula: 3731-53-1, the main research area is perylene nanoaggregate heparin fluorescent sensor.

Highly ordered perylene nanoaggregates with ultra-low fluorescence were employed for the selective and sensitive fluorescence sensing of heparin. A supramol. host-guest complex was used as a displacement probe to improve the sensitivity.

Chemical Communications (Cambridge, United Kingdom) published new progress about Fluorescence. 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, HPLC of Formula: 3731-53-1.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Hou, Shaohua; Yang, Xiping; Tong, Yu; Yang, Yuejing; Chen, Quanwei; Wan, Boheng; Wei, Ran; Wang, Yuchen; Zhang, Yanmin; Kong, Bo; Huang, Jianhang; Chen, Yadong; Lu, Tao; Hu, Qinghua; Du, Ding published the artcile< Structure-based discovery of 1H-indole-2-carboxamide derivatives as potent ASK1 inhibitors for potential treatment of ulcerative colitis>, Safety of 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine, the main research area is triazolylpyridinyl indolecarboxamide preparation ASK1 inhibitor ulcerative colitis; structure triazolylpyridinyl indolecarboxamide inhibition ASK1; mol docking pharmacokinetics permeability triazolylpyridinyl indolecarboxamide ASK1 inhibitor; 1H-indole-2-carboxamide derivatives; ASK1 inhibitor; Ulcerative colitis.

Apoptosis signal-regulating kinase 1 (ASK1), a member of the mitogen-activated protein kinase (MAPK) family, is implicated in many human diseases. Here, we describe the structural optimization of a hit compound and conduct further structure-activity relationship (SAR) studies that result in the development of the indole-2-carboxamide I. I displays potent anti-ASK1 kinase activity and stronger inhibitory effect on ASK1 in AP1-HEK293 cells than previously described ASK1 inhibitor GS-4997. Besides improved in vitro activity, I also exhibits an appropriate in vivo PK profile. In a dextran sulfate sodium (DSS)-induced mouse model of ulcerative colitis (UC), I shows significant anti-UC efficacy and markedly attenuates DSS-induced body weight loss, colonic shortening, elevation in disease activity index (DAI) and inflammatory cell infiltration in colon tissues. Mechanistically, I represses the phosphorylation of ASK1-p38/JNK signaling pathways and suppresses the overexpression of inflammatory cytokines. Together, these findings suggest that ASK1 inhibitors can potentially be used as a therapeutic strategy for UC.

European Journal of Medicinal Chemistry published new progress about Biological permeation. 329214-79-1 belongs to class pyridine-derivatives, and the molecular formula is C11H16BNO2, Safety of 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Yu, Xudong; Guo, Jiangbo; Peng, Pan; Shen, Fengjuan; Li, Yajuan; Geng, Lijun; Wang, Tao published the artcile< Self-assembly induced hydrogelation approach as novel means of selective and visual sensing picric acid>, Formula: C6H8N2, the main research area is hydrogel picric acid sugar derivative isomer hydrogen bonding.

Picric acid is a kind of dangerous and toxic nitroarom. explosive chems. and causes great concern in safety, health and environment issues. However, the visual and selective sensing of picric acid in pure water is still a challenge in recent years. In this work, two novel isomeric sugar-based derivatives denoted as NGs (NG1 and NG2) with different terminal groups (pyridyl segments) have been designed and synthesized. We demonstrate the preparation of picric acid assisted supramol. hydrogels driven by hydrogen bonding interaction, which endows the visual and direct recognition for picric acid via fast and selective gelation approach without expensive equipment. The binding mechanism of NGs with PA both in solutions and gels and the isomeric effect on the gelation properties are studied in detail by several techniques. At last, NG2 based test strips are also developed to detect tiny amount of PA in water in a contact mode.

Applied Surface Science published new progress about Carbohydrates Role: TEM (Technical or Engineered Material Use), USES (Uses) (deriv). 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, Formula: C6H8N2.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Mendes, Rodrigo A.; de Freitas, Renato G.; Brown, Alex; de Souza, Gabriel L. C. published the artcile< Exploring ground and low-lying excited states for diquat, paraquat, and dipyridyl isomers>, SDS of cas: 581-47-5, the main research area is diquat paraquat dipyridyl isomer ground excited state.

In this work, we present a computational investigation on diquat, paraquat, and six dipyridyl isomers (2,2′-dipyridyl, 2,3′-dipyridyl, 2,4′-dipyridyl, 3,3′-dipyridyl, 3,4′-dipyridyl, and 4,4′-dipyridyl). Ground state properties such as equilibrium structures, relative energetics, transition states for cis-trans interconversion, and vibrational frequencies were determined for all the isomers at the MP2 level of theory with the cc-pVTZ basis set in the gas-phase; the MP2/cc-pVTZ and MP2/6-311+G(d,p) levels of theory in water were employed for diquat and paraquat. The trans structures are the most stable ones among the compounds that present such isomeric forms, with relative energies of 6.24 kcal/mol, 0.61 kcal/mol, and 0.12 kcal/mol lower than the cis counterparts in 2,2′-dipyridyl, 2,3′-dipyridyl, and 3,3′-dipyridyl, resp. The transition state lies at 7.65 kcal/mol above the trans form in the case of 2,2′-dipyridyl, 3.68 kcal/mol for 2,3′-dipyridyl, and 2.02 kcal/mol for 3,3′-dipyridyl, indicating that the interconversion is feasible in the cases of 2,3′-dipyridyl and 3,3′-dipyridyl and unlikely to occur in 2,2′-dipyridyl at room temperature Vertical excitation energies and resp. generalized oscillator strengths (GOS) were determined using time-dependent d. functional theory (CAM-B3LYP/cc-pVTZ and PBE0/cc-pVTZ) and EOM-CCSD/cc-pVTZ. In terms of excitation (and independent of computational method), all the isomers except 4,4′-dipyridyl, presented excited electronic states that are both bright (with GOS > 0.1) and energetically accessible at UV-vis wavelengths. Two bright states were found for diquat and paraquat in the UV region. Therefore, we expect that photoinduced degradation of both compounds can benefit from the utilization of techniques combining more than one source of radiation.

Journal of Photochemistry and Photobiology, A: Chemistry published new progress about Cis-trans isomerization. 581-47-5 belongs to class pyridine-derivatives, and the molecular formula is C10H8N2, SDS of cas: 581-47-5.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Zhang, Xiaolong; An, Hualiang; Zhang, Hongqi; Zhao, Xinqiang; Wang, Yanji published the artcile< n-Butyraldehyde Self-Condensation Catalyzed by Sulfonic Acid Functionalized Ionic Liquids>, Synthetic Route of 21876-43-7, the main research area is butyraldehyde self condensation sulfonic acid functionalized ionic liquid catalyst.

Self-condensation of n-butyraldehyde to 2-ethyl-2-hexenal is one of the important processes for the industrial production of 2-ethylhexanol. In the present work, several sulfonic acid functionalized ionic liquids (SFILs) were synthesized. Their acid strengths were determined by the Hammett method combined with UV-vis spectroscopy, and their catalytic performances in n-butyraldehyde self-condensation were investigated. The results show that the conversion of n-butyraldehyde correlated well with the acid strength of the SFILs with the same cation. The SFILs with triethylammonium cations showed a better catalytic performance than those with imidazolium cations or pyridinium cations, and [HSO3-b-N(Et)3]p-TSA (“”b””, butyl) exhibited the highest selectivity. Under the optimal reaction conditions of the mass ratio of [HSO3-b-N(Et)3]p-TSA to n-butyraldehyde = 0.1, reaction temperature = 393 K, and reaction time = 6 h, the conversion of n-butyraldehyde was 89.7% and the selectivity to 2-ethyl-2-hexenal was 87.8%. [HSO3-b-N(Et)3]p-TSA could be reused four times without a significant loss in its catalytic performance. A kinetic anal. result showed that this is a reversible second-order reaction. Compared with the kinetic parameters from the reaction catalyzed by an aqueous base or acid catalyst, the pre-exponential factor is lower due to the restriction of the high viscosity of [HSO3-b-N(Et)3]p-TSA. Finally, a possible reaction mechanism for n-butyraldehyde self-condensation catalyzed by [HSO3-b-N(Et)3]p-TSA was proposed.

Industrial & Engineering Chemistry Research published new progress about Acidity. 21876-43-7 belongs to class pyridine-derivatives, and the molecular formula is C9H13NO3S, Synthetic Route of 21876-43-7.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Guan, Yanfei; Ingman, Victoria M.; Rooks, Benjamin J.; Wheeler, Steven E. published the artcile< AARON: An Automated Reaction Optimizer for New Catalysts>, Application In Synthesis of 1416819-91-4, the main research area is transition metal catalytic reaction.

We describe an open-source computational toolkit (AARON: An Automated Reaction Optimizer for New catalysts) that automates the quantum mech. geometry optimization and characterization of the transition state and intermediate structures required to predict the activities and selectivities of asym. catalytic reactions. Modern computational quantum chem. has emerged as a powerful tool for explaining the selectivity and activity of asym. catalysts. However, reliably predicting the stereochem. outcome of realistic reactions often requires the geometry optimization of hundreds of transition state and intermediate structures, which is a tedious process. AARON automates these optimizations through an interface with a popular electronic structure package, accelerating quantum chem. workflows to enable the computational screening of potential catalysts. AARON is built using a collection of object-oriented Perl modules (AaronTools) that provide functionality to build and modify mol. and supramol. structures. The main functionalities of AaronTools are also available as stand-alone command-line scripts. The core features of AaronTools and AARON are explained, and representative applications of AARON to both organocatalyzed and transition-metal-catalyzed reactions are presented.

Journal of Chemical Theory and Computation published new progress about Aryl aldehydes Role: PEP (Physical, Engineering or Chemical Process), PROC (Process). 1416819-91-4 belongs to class pyridine-derivatives, and the molecular formula is C13H15F3N2O, Application In Synthesis of 1416819-91-4.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

El-Marrouki, Dalel; Touchet, Sabrina; Abdelli, Abderrahmen; M’Rabet, Hedi; Efrit, Mohamed Lotfi; Gros, Philippe C. published the artcile< Tuneable access to indole, indolone, and cinnoline derivatives from a common 1,4-diketone Michael acceptor>, SDS of cas: 3731-53-1, the main research area is indole preparation; cinnoline preparation; diketone primary amine Michael; 1,4-diketone; N-heterocycle; cinnoline; indole; indolone.

A straightforward and metal-free strategy for the synthesis of nitrogen-containing heterocyclic moieties, indoles I [R1 = Me, Et; R2 = Bn, CH(Me)Ph, CH2(CH2)2NMe2, etc.], indolones II [R3 = Me, Et, Ph; R4 = Bn, 4-BrC6H4, 4-pyridylmethyl, etc.] and cinnolines III [R5 = Me, Ph, 2-thienyl, etc.; R6 = H, Me] was developed via Michael reaction 1,4-diketones and primary amines. The protocols developed here used mild conditions, were functional-group tolerant, transition-metal-free, proceeded in moderate to good yield.

Beilstein Journal of Organic Chemistry published new progress about Amines Role: RCT (Reactant), RACT (Reactant or Reagent). 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, SDS of cas: 3731-53-1.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Kumar, Sonu; Sarmah, Manash P.; Reddy, Yella; Bhatt, Ashish; Kant, Ravi published the artcile< A one-step synthesis of substituted benzo- and pyridine-fused 1H-imidazoles>, Electric Literature of 3731-53-1, the main research area is aryl benzoimidazole preparation; fluoronitrobenzene amine cyclization microwave irradiation; imidazopyridine aryl preparation; amine nitrofluoropyrdine cyclization microwave irradiation.

A one-step microwave accelerated synthesis of substituted benzo- and pyridine-fused 1H-imidazoles were described. Mechanistically, the reaction proceeded by reacting substituted 2-fluoronitrobenzene and substituted arylamine through the formation of N-hydroxy intermediate, which at higher temperature cleaved to afford the desired product. This approach achieved reductions in reaction times, higher yields, cleaner reactions than the previously described synthetic processes.

Synthetic Communications published new progress about Amines Role: RCT (Reactant), RACT (Reactant or Reagent). 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, Electric Literature of 3731-53-1.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Huang, Zhi; Zhou, Wei; Li, Yongtao; Cao, Mei; Wang, Tianqi; Ma, Yakun; Guo, Qingxiang; Wang, Xin; Zhang, Chao; Zhang, Chenglan; Shen, Wenzhi; Liu, Yanhua; Chen, Yanan; Zheng, Jianyu; Yang, Shengyong; Fan, Yan; Xiang, Rong published the artcile< Novel hybrid molecule overcomes the limited response of solid tumours to HDAC inhibitors via suppressing JAK1-STAT3-BCL2 signalling>, Reference of 220731-04-4, the main research area is breast ovarian cancer HDAC inhibitor JAK1 STAT3 BCL2 signaling; CDK4/6; HDAC1; JAK1; inhibitor; solid tumour.

Despite initial progress in preclin. models, most known histone deacetylase inhibitors (HDACis) used as a single agent have failed to show clin. benefits in nearly all types of solid tumors. Hence, the efficacy of HDACis in solid tumors remains uncertain. Herein, we developed a hybrid HDAC inhibitor that sensitized solid tumors to HDAC-targeted treatment. Methods: A hybrid mol., Roxyl-zhc-84 was designed and synthesized with novel architecture. The pharmacokinetics and toxicity of Roxyl-zhc-84 were analyzed. Results: Roxyl-zhc-84 showed excellent pharmacokinetics and low toxicity. The novel hybrid inhibitor Roxyl-zhc-84 induced cell apoptosis and G1-phase arrest in breast cancer and ovarian cancer cell lines. In three mouse models, oral administration of Roxyl-zhc-84 led to significant tumor regression without obvious toxicity. Moreover, Roxyl-zhc-84 dramatically improved the limited response of traditional HDAC inhibitors in solid tumors via overcoming JAK1-STAT3-BCL2-mediated drug resistance. Roxyl-zhc-84 treatment exhibited vastly superior efficacy than the combination of HDAC and JAK1 inhibitors both in vitro and in vivo. Conclusion: Concurrent inhibition of HDAC and CDK using Roxyl-zhc-84 with addnl. JAK1 targeting resolved the limited response of traditional HDAC inhibitors in solid tumors via overcoming JAK1-STAT3-BCL2-mediated drug resistance, providing a rational multi-target treatment to sensitize solid tumors to HDACi therapy.

Theranostics published new progress about Acetylated histone H3 Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 220731-04-4 belongs to class pyridine-derivatives, and the molecular formula is C10H15N3O2, Reference of 220731-04-4.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Tatikonda, Rajendhraprasad; Cametti, Massimo; Kalenius, Elina; Famulari, Antonino; Rissanen, Kari; Haukka, Matti published the artcile< Mononuclear Ru(II) PolyPyridyl Water Oxidation Catalysts Decorated with Perfluoroalkyl C8H17-Tag Bearing Chains>, Application In Synthesis of 1762-41-0, the main research area is mononuclear ruthenium polypyridyl complex preparation crystal mol structure; water oxidation catalyst decorated perfluoroalkyl polypyridyl mononuclear ruthenium complex; perfluoroundecyl polypyridyl ruthenium complex preparation crystal mol structure.

A set of novel polypyridyl Ru(II) complexes 1-7, decorated with one, two or three C8F17 tags have been synthesized and characterized by NMR, UV/Vis spectroscopy and, in the case of series of complexes 1-3, 5 and 7 by x-ray diffraction on single crystals. Solid state structures of 3, 5 and 7 were also subjected to computational DFT study in order to gain insights into the effect of a different number of perfluorinated tags on their stability in the solid-state. The complexes are stable in solution under strongly oxidative conditions, do keep catalytic activity in their aquo forms (1′-7′) comparing well with parent complex 8′, and their amphiphilic nature could allow for their incorporation in fluorous media and interfaces.

European Journal of Inorganic Chemistry published new progress about Crystal structure. 1762-41-0 belongs to class pyridine-derivatives, and the molecular formula is C10H6Cl2N2, Application In Synthesis of 1762-41-0.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem