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https://www.readbyqxmd.com/read/28933838/gold-iii-nhc-complexes-for-catalyzing-dihydroalkoxylation-and-hydroamination-reactions
#1
Ashwin G Nair, Roy T McBurney, Mark R D Gatus, Samantha C Binding, Barbara A Messerle
A gold(III) complex of an N-heterocyclic carbene based hemilabile ligand with two pendant pyrazole arms (1,3-bis((1H-pyrazol-3-yl)methyl)-2,3-dihydro-1H-imidazole, LH) was synthesized. Complex [LAu(III)Cl3] is an excellent catalyst for promoting dihydroalkoxylation at room temperature, even catalyzing this reaction at 0 °C. [LAu(III)Cl3] is one of the most efficient catalysts reported to date for the spirocyclization of alkynyl diols. Furthermore, [LAu(III)Cl3] catalyzed intra- and intermolecular hydroamination reactions, achieving good to excellent conversions...
September 21, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28933831/one-dimensional-zinc-based-coordination-polymer-as-a-higher-capacity-anode-material-for-lithium-ion-batteries
#2
Yidan Song, Lili Yu, Yuanrui Gao, Changdong Shi, Meiling Cheng, Xianmei Wang, Hong-Jiang Liu, Qi Liu
A zinc-based one-dimensional (1D) coordination polymer ([Zn(H2mpca)2(tfbdc)(H2O)], Zn-ODCP) has been synthesized and characterized by spectroscopic and physicochemical methods, single-crystal X-ray diffraction, and thermogravimetric analysis (H2mpca = 3-methyl-1H-pyrazole-4-carboxylic acid; H2tfbdc = 2,3,5,6-tetrafluoroterephthalic acid). Zn-ODCP shows blue luminescence in the solid state. When Zn-ODCP acts as an anode material for lithium ion batteries, it exhibits a good cyclic stability and a higher reversible capacity of 300 mAh g(-1) at 50 mA g(-1) after 50 cycles...
September 21, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28932438/crystal-structure-of-bis-1-phenyl-3-methyl-4-quinolin-3-yl-imino-methyl-%C3%AE%C2%BAn-1h-pyrazol-5-olato-%C3%AE%C2%BAo-zinc-methanol-2-5-solvate-from-synchrotron-x-ray-diffraction
#3
Anatoliy S Burlov, Valery G Vlasenko, Pavel V Dorovatovskii, Yan V Zubavichus, Victor N Khrustalev
The title compound, [Zn(C20H15N4O)2]·2.5CH3OH, I, was synthesized via the reaction of zinc acetate with the respective ligand and isolated as a methanol solvate, i.e., as I·2.5CH3OH. The crystal structure is triclinic (space group P-1), with two complex mol-ecules ( A and B ) and five methanol solvent mol-ecules in the asymmetric unit. One of the five methanol solvent mol-ecules is disordered over two sets of sites, with an occupancy ratio of 0.75:0.25. Mol-ecules A and B are conformers and distinguished by the conformations of the bidentate 1-phenyl-3-methyl-4-[(quinolin-3-yl)imino-meth-yl]-1H-pyrazol-5-olate ligands...
July 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28927801/design-synthesis-and-antitumor-activity-of-novel-sorafenib-derivatives-bearing-pyrazole-scaffold
#4
Min Wang, Shan Xu, Huajun Lei, Caolin Wang, Zhen Xiao, Shuang Jia, Jia Zhi, Pengwu Zheng, Wufu Zhu
Four series of Sorafenib derivatives bearing pyrazole scaffold (8a-m, 9a-c, 10a-e and 11a) were synthesized and characterized by NMR and MS. All of the target compounds were evaluated for the cytotoxicity against A549, HepG2, MCF-7, and PC-3 cancer cell lines and some selected compounds were further evaluated for the activity against VEGFR-2/KDR, BRAF, CRAF, c-Met, EGFR and Flt-3 kinases. Compounds 8b and 8i were more active than that of compounds 8h, 9a, especially the IC50 value of compounds 8b on VEGFR-2 kinase was 0...
September 6, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28921970/tris-heteroleptic-iridium-complexes-based-on-cyclometalated-ligands-with-different-cores
#5
Yanouk Cudré, Felipe Franco de Carvalho, Gregory R Burgess, Louise Male, Simon J A Pope, Ivano Tavernelli, Etienne Baranoff
A series of tris-heteroleptic iridium complexes of the form [Ir(C^N(1))(C^N(2))(acac)] combining 2-phenylpyridine (ppy), 2-(2,4-difluorophenyl)pyridine (dFppy), 1-phenylpyrazole (ppz), and 1-(2,4-difluorophenyl)pyrazole (dFppz) as the C^N ligands have been synthesized and fully characterized by NMR, X-ray crystallography, UV-vis absorption and emission spectroscopy, and electrochemical methods. It is shown that "static properties" (e.g., absorption and emission spectra and redox potentials) are primarily dictated by the overall architecture of the complex, while "dynamic properties" (e...
September 18, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28918097/synthesis-and-bioevaluation-of-1-phenyl-pyrazole-4-carboxylic-acid-derivatives-as-potent-xanthine-oxidoreductase-inhibitors
#6
Jing Li, Fangping Wu, Xingguo Liu, Yake Zou, Huixiong Chen, Zheng Li, Lei Zhang
A diverse library of 1-phenyl-pyrazole-4-carboxylic acid derivatives were synthesized and evaluated for their inhibitory potency against xanthine oxidoreductase (XOR) in vitro and vivo, and the structure-activity relationship (SAR) analyses were also presented. Approximately half of the target compounds exhibited the inhibitory potency for XOR at the nanomolar level. Compounds 16c, 16d, and 16f emerged as the most potent xanthine oxidoreductase inhibitors with IC50 values of 5.7, 5.7 and 4.2 nM, respectively, in comparison to febuxostat (IC50 of 5...
August 24, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28917937/pyrazole-based-compounds-in-chitosan-liposomal-emulsion-for-antimicrobial-cotton-fabrics
#7
Ahmed Nada, Marwa Al-Moghazy, Ahmed A F Soliman, Gehan M T Rashwan, Taghreed Hosny Ahmed Eldawy, Ashraf Abd Elhakim Hasan, Galal Hosni Sayed
The chemistry of pyrazoles has gained increasing attention due to its diverse pharmacological properties such as antiviral, antagonist, antimicrobial, anticancer, anti-inflammatory, analgesic, anti-prostate cancer, herbicidal, acaricidal and insecticidal activities. 1-phenyl pyrazole-3, 5-diamine, 4-[2-(4-methylphenyl) diazenyl] and 1H- pyrazole-3 (1), 5-diamine, 4-[2-(4-methylphenyl) diazenyl] (2) were synthesized, characterized and encapsulated into liposomal chitosan emulsions for textile finishing. The chemical modifications of cotton fabrics were demonstrated by infrared analysis...
September 13, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/28915464/sar-studies-of-some-acetophenone-phenylhydrazone-based-pyrazole-derivatives-as-anticathepsin-agents
#8
Neera Raghav, Mamta Singh
Cathepsins have emerged as promising molecular targets in a number of diseases such as Alzeimer's, inflammation and cancer. Elevated cathepsin's levels and decreased cellular inhibitor concentrations have emphasized the search for novel inhibitors of cathepsins. The present work is focused on the design and synthesis of some acetophenone phenylhydrazone based pyrazole derivatives as novel non peptidyl inhibitors of cathepsins B, H and L. The synthesized compounds after characterization have been explored for their inhibitory potency against cathepsins B, H and L...
August 31, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28910831/multicomponent-synthesis-of-some-molecular-hybrid-containing-thiazole-pyrazole-as-apoptosis-inducer
#9
Parvin Kumar, Meenakshi Duhan, Kulbir Kadyan, Jitender Kumar Bhardwaj, Priyanka Saraf, Meenu Mittal
The present study describes a multicomponent synthesis of molecular hybrid containing pyrazole, thiazole moiety using hydrazone as a linker, which have been synthesized by condensation of 1-phenyl-3-(aryl)-1H-pyrazole-4-carbaldehydes 1a-b, thiosemicarbazide and α-bromoketones 2a-c.The target hybrid compounds, 1-((1-phenyl-3-aryl-1H-pyrazole-4-yl)methylene)-2-(4-arylthiazole-2-yl)hydrazine 3a-f are characterized by (1)H-NMR, (13)C NMR, FT-IR and mass. Apoptosis inducing ability and cytotoxic nature of all the hybrid compounds having thiazole, pyrazole and hydrazone were assessed by using biological assays viz morphological, fluorescence and tunel assays on granulosa cells of ovarian antral follicles of goat (Capra hircus) in vitro...
September 14, 2017: Drug Research
https://www.readbyqxmd.com/read/28906103/resolving-the-atomistic-modes-of-anle138b-inhibitory-action-on-peptide-oligomer-formation
#10
Dirk Matthes, Vytautas Gapsys, Christian Griesinger, Bert L de Groot
The di-phenyl-pyrazole compound anle138b is a known inhibitor of oligomeric aggregate formation in vitro and in vivo. Therefore, anle138b is considered a promising drug candidate to beneficially interfere with neurodegenerative processes causing devastating pathologies in humans. The atomistic details of the aggregation inhibition mechanism, however, are to date unknown since the ensemble of small nonfibrillar aggregates is structurally heterogeneous and inaccessible to direct structural characterization. Here, we set out to elucidate anle138b's mode of action using all-atom molecular dynamics simulations on the multi-microsecond timescale...
September 14, 2017: ACS Chemical Neuroscience
https://www.readbyqxmd.com/read/28905951/order-disorder-phase-transition-in-an-anhydrous-pyrazole-based-proton-conductor-the-enhancement-of-electrical-transport-properties
#11
M Widelicka, K Pogorzelec-Glaser, A Pietraszko, P Ławniczak, R Pankiewicz, A Łapiński
The crystal structure of 1H-pyrazol-2-ium hydrogen oxalate has been studied at 100 K. It consists of two-dimensional layers built with one-dimensional chains that contain pyrazolium and oxalate acids bonded by N-HO and O-HO hydrogen bonds. According to the X-ray data and the Quantum Theory of Atoms in Molecules, it was shown that weak and moderate hydrogen bonds are present in the crystal at room temperature. The thermal stability was studied with the DSC, TGA, and DTG methods: three endothermic peaks are observed at 384, 420, and 469 K...
September 14, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28901157/reaction-of-amines-with-aldehydes-and-ketones-revisited-access-to-a-class-of-non-scorpionate-tris-pyrazolyl-methane-and-related-ligands
#12
Basil M Ahmed, Nicholas A Rudell, Ixtlazihuatl Soto, Gellert Mezei
The reaction of amines with aldehydes and ketones has been exploited for over 150 years to produce Schiff bases, one of the most popular classes of compounds in both organic and coordination chemistry. In certain cases, however, compounds other than Schiff bases have been reported to result from such reactions. After conducting a representative reaction under various different conditions and identifying several reaction intermediates by NMR spectroscopy, mass spectrometry and X-ray crystallography, we now report a unified picture that explains the scattered and often inconsistent results obtained with 3(5)-aminopyrazole derivatives and other related molecules...
September 20, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28890382/in-vitro-genotoxicity-and-in-vivo-subchronic-evaluation-of-the-anti-inflammatory-pyrazole-compound-lqfm021
#13
Soraia Santa de Moura, Renato Ivan de Ávila, Lara Barroso Brito, Rhaul de Oliveira, Gisele Augusto Rodrigues de Oliveira, Francine Pazini, Ricardo Menegatti, Aline Carvalho Batista, Cesar Koppe Grisolia, Marize Campos Valadares
Scientific evidences have highlighted 5-(1-(3-fluorophenyl)-1H-pyrazol-4-yl)-2H-tetrazole (LQFM021) as a promising anti-inflammatory, analgesic and antinociceptive agent due to its effects on peripheral opioid receptors associated with activation of the nitric oxide/cGMP/KATP pathway. Despite these important pharmacological findings, toxicity data of LQFM021 are scarce. Thus, this study investigated the in vitro genotoxicity of LQFM021 through cytokinesis-block micronucleus assay (OECD Nº 487/2014). Moreover, zebrafish model was used to assess the embryotoxicity potential of LQFM021 using fish embryo toxicity test (OECD Nº 236/2013) with extended exposure to evaluate subchronic larval development...
September 7, 2017: Chemico-biological Interactions
https://www.readbyqxmd.com/read/28887743/new-colorimetric-and-fluorometric-fluoride-ion-probe-based-on-anthra-1-9-cd-pyrazol-6-2h-one
#14
Yang Hu, Yan-Yan Liu, Qiao Li, Jing-Yu Sun, Sheng-Li Hu
New colorimetric and fluorometric fluoride ion probe, anthra[1,9-cd]pyrazol- 6(2H)-one (1), was synthesized by one-step condensation. The probe 1 shows F(-)-selective color change from colorless to pink and appearance of red fluorescence. The fluorescence quantum yield of free probe 1 in DMSO was calculated to be 0.03. After addition of 15 equiv. of F(-), its fluorescence quantum yield can be increased to 0.37. The analytical detection limit for F(-) was 2.8 × 10(- 7) M. (1)H NMR analysis and DFT calculation show that the F(-)-induced colorimetric and fluorometric responses of 1 are driven by deprotonation process...
September 8, 2017: Journal of Fluorescence
https://www.readbyqxmd.com/read/28887333/rapid-estrogen-receptor-alpha-signaling-mediated-by-erk-activation-regulates-vascular-tone-in-male-and-ovary-intact-female-mice
#15
Seong Chul Kim, Austin C Boese, Matthew H Moore, Rea M Cleland, Lin Chang, Patrice Delafontaine, Ke-Jie Yin, Jean-Pyo Lee, Milton H Hamblin
Estrogen has been shown to affect vascular reactivity. Here, we assessed estrogen receptor-alpha (ERα) dependency of estrogenic effects on vasorelaxation via a rapid nongenomic pathway in both male and ovary-intact female mice. We compared the effect of a primary estrogen, 17 beta-estradiol (E2) or 4,4',4"-(4-propyl-[1H]pyrazole-1,3,5-triyl)tris-phenol (PPT) (selective ERα agonist). We found that E2 and PPT induced greater aortic relaxation in females than males, indicating ERα mediation, which is further validated by employing ERα antagonism...
September 8, 2017: American Journal of Physiology. Heart and Circulatory Physiology
https://www.readbyqxmd.com/read/28881084/a-ferroelectric-iron-ii-spin-crossover-material
#16
Verónica Jornet-Mollá, Yan Duan, Carlos Giménez-Saiz, Yuan-Yuan Tang, Peng-Fei Li, Francisco M Romero, Ren-Gen Xiong
A dual-function material in which ferroelectricity and spin crossover coexist in the same temperature range has been obtained. Our synthetic strategy allows the construction of acentric crystal structures in a predictable way and is based on the high directionality of hydrogen bonds. The well-known iron(II) spin crossover complex [Fe(bpp)₂]²+ (bpp = 2,6-bis(pyrazol-3-yl)pyridine), a four-fold noncentrosymmetric H-bond donor, was combined with a disymmetric H-bond acceptor such as the isonicotinate (isonic) anion to afford [Fe(bpp)₂](isonic)₂·2H₂O...
September 7, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28872645/water-stable-eu-mof-fluorescent-sensors-for-trivalent-metal-ions-and-nitrobenzene
#17
Honghong Li, Yanbing Han, Zhichao Shao, Na Li, Chao Huang, Hongwei Hou
Two novel Eu metal-organic frameworks (MOFs), namely {[Eu2(pdba)3(H2O)3]·2H2O}n (1) and {[Eu3(pdba)4(H2O)4]·5H2O}n (2), were prepared with 4'-(1H-pyrazol-3-yl)-[1,1'-biphenyl]-3,5-dicarboxylic acid (H2pdba) under hydrothermal conditions. MOF 1 exhibits a 3D supramolecular structure assembled from the ππ interactions between the benzene rings of the ligands, whereas 2 comprises a 3D structure through coordination connection between nitrogen atom and Eu(3+). It is worth noting that the two MOFs showed good luminescence performance and high-sensitivity fluorescence quenching behavior toward Fe(3+) (Cr(3+)) and nitrobenzene...
September 28, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28872303/hexameric-silver-i-pyrazolate-synthesis-structure-and-isomerization
#18
Xing-Pu Lv, Dong-Hui Wei, Guang Yang
The first binary hexameric silver(I) pyrazolate (Ag6pz6) has been prepared, and X-ray analysis demonstrated that it takes a rare figure-eight shape (pz(-) = deprotonated tert-butyl 3,5-diphenyl-1H-pyrazole-4-carboxylate). The hexamer can be easily converted to its tetrameric isomer (Ag4pz4) by recrystallization from ether. On the basis of the (1)H NMR and mass spectrometry measurements, it is conjectured that the hexamer, after dissolving in CHCl3, quickly achieves equilibrium with Ag4pz4 and Ag3pz3, with the equilibrium lying far to the side of smaller rings...
September 5, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28865292/pyrazole-hydrazone-derivatives-as-anti-inflammatory-agents-design-synthesis-biological-evaluation-cox-1-2-5-lox-inhibition-and-docking-study
#19
Mohamed A Abdelgawad, Madlen B Labib, Mahmoud Abdel-Latif
A new series of pyrazole-hydrazone derivatives 4a-i were designed and synthesized, their chemical structures were confirmed by IR, (1)H NMR, (13)C NMR, MS spectral data and elemental analysis. IC50 values for all prepared compounds to inhibit COX-1, COX-2 and 5-LOX enzymes were determined in vitro. Compounds 4a (IC50=0.67μM) and 4b (IC50=0.58μM) showed better COX-2 inhibitory activity than celecoxib (IC50=0.87μM) with selectivity index (SI=8.41, 10.55 in sequent) relative to celecoxib (SI=8.85). Also, compound 4a and 4b exhibited superior inhibitory activity against 5-LOX (IC50=1...
August 30, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28863359/novel-chemotypes-targeting-tubulin-at-the-colchicine-binding-site-and-unbiasing-p-glycoprotein
#20
Giuseppe Felice Mangiatordi, Daniela Trisciuzzi, Domenico Alberga, Nunzio Denora, Rosa Maria Iacobazzi, Domenico Gadaleta, Marco Catto, Orazio Nicolotti
Retrospective validation studies carried out on three benchmark databases containing a small fraction (that is 2.80%) of known tubulin binders permitted us to develop a computational platform very effective in selecting easier manageable subsets showing by far higher percentages of actives (about 25%). These studies relied on the hierarchical application of multilayer in silico screenings employing filters implying molecular shape similarity; a structure-based pharmacophore model and molecular docking campaigns...
July 21, 2017: European Journal of Medicinal Chemistry
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