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https://www.readbyqxmd.com/read/28317202/cooperative-magnetism-in-crystalline-n-aryl-substituted-verdazyl-radicals-first-principles-predictions-and-experimental-results
#1
Steffen Eusterwiemann, Thomas Dresselhaus, Carsten Doerenkamp, Oliver Janka, Oliver Niehaus, Anja Massolle, Constantin Daniliuc, Hellmut Eckert, Rainer Pöttgen, Johannes Neugebauer, Armido Studer
We report on a series of eight diaryl-6-oxo-verdazyl radicals containing a tert-butyl group at the C(3) position regarding their crystal structure and magnetic properties by means of magnetic susceptibility measurements in combination with quantum chemical calculations using the first-principles bottom-up approach. The latter method allows for a qualitative prediction and detailed analysis of the correlation between solid state architecture and magnetic properties. Although the perturbation in the molecular structure by varying the substituent of the N-aryl-ring may appear small, the effects upon the structural parameters controlling intermolecular magnetic coupling interactions are strong, resulting in a wide spectrum of cooperative magnetic behavior...
March 20, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28315597/discovery-of-n-3-5-3-acrylamido-4-morpholine-4-carbonyl-phenyl-amino-1-methyl-6-oxo-1-6-dihydropyridin-3-yl-2-methylphenyl-4-tert-butyl-benzamide-chmfl-btk-01-as-a-highly-selective-irreversible-bruton-s-tyrosine-kinase-btk-inhibitor
#2
Qianmao Liang, Yongfei Chen, Kailin Yu, Cheng Chen, Shouxiang Zhang, Aoli Wang, Wei Wang, Hong Wu, Xiaochuan Liu, Beilei Wang, Li Wang, Zhenquan Hu, Wenchao Wang, Tao Ren, Shanchun Zhang, Qingsong Liu, Cai-Hong Yun, Jing Liu
Currently there are several irreversible BTK inhibitors targeting Cys481 residue under preclinical or clinical development. However, most of these inhibitors also targeted other kinases such as BMX, JAK3, and EGFR that bear the highly similar active cysteine residues. Through a structure-based drug design approach, we discovered a highly potent (IC50: 7 nM) irreversible BTK inhibitor compound 9 (CHMFL-BTK-01), which displayed a high selectivity profile in KINOMEscan (S score (35) = 0.00) among 468 kinases/mutants at the concentration of 1 μM...
March 2, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28287857/assessment-of-immunomodulatory-activities-and-in-vitro-toxicity-of-new-quinolone-7-ethyl-9-ethyl-6-oxo-6-9-dihydro-1-2-5-selenadiazolo-3-4-h-quinoline-7-carboxylate
#3
Soňa Jantová, Ema Paulovičová, Lucia Paulovičová, Dominika Topoľská, Miroslav Pánik, Viktor Milata
Our previous studies on leukemia cells L1210 and cervical cancer HeLa cells revealed cytotoxic effects of the 7-ethyl 9-ethyl-6-oxo-6,9-dihydro[1,2,5]selenadiazolo[3,4-h]quinoline-7-carboxylate (E2h), a new synthetically prepared quinolone derivative, toward selected cancer cell lines. The aim of the present study was to examine the cytotoxicity of E2h toward next cell lines and tissues; that is, human cancer HL-60 and A549 cells, human non-cancer fibroblast BHNF-1 cells, and reconstructed human epidermis tissues...
March 13, 2017: Immunological Investigations
https://www.readbyqxmd.com/read/28135782/a-new-depigmenting-antifungal-methylated-grindelane-from-grindelia-chiloensis
#4
María de Los A Mesurado, María L Arias Cassará, Rosana Misico, Alicia Bardón, María I Ybarra, Elena Cartagena
The new methylated grindelane diterpenoid, 7β-hydroxy-8(17)-dehydrogrindelic acid (1b), together with the known 7α-hydroxy-8(17)-dehydrogrindelic acid (2a), 6-oxogrindelic acid (3a), 4β-hydroxy-6-oxo-19-norgrindelic (4a), 19-hydroxygrindelic acid (5a), 18-hydroxygrindelic acid (6a), 4α-carboxygrindelic acid (7a), 17-hydroxygrindelic acid (8a), 6α-hydroxy grindelic acid (9a), 8,17-bisnor-8-oxagrindelic acid (10a), 7α,8α-epoxygrindelic acid (11a), and strictanonic acid (12a) as methyl esters were obtained from an Argentine collection of Grindelia chiloensis Cabr...
January 30, 2017: Chemistry & Biodiversity
https://www.readbyqxmd.com/read/27918296/crystal-structures-of-deprotonated-nucleobases-from-an-expanded-dna-alphabet
#5
Mariko F Matsuura, Hyo Joong Kim, Daisuke Takahashi, Khalil A Abboud, Steven A Benner
Reported here is the crystal structure of a heterocycle that implements a donor-donor-acceptor hydrogen-bonding pattern, as found in the Z component [6-amino-5-nitropyridin-2(1H)-one] of an artificially expanded genetic information system (AEGIS). AEGIS is a new form of DNA from synthetic biology that has six replicable nucleotides, rather than the four found in natural DNA. Remarkably, Z crystallizes from water as a 1:1 complex of its neutral and deprotonated forms, and forms a `skinny' pyrimidine-pyrimidine pair in this structure...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27885822/from-type%C3%A2-i-to-type%C3%A2-ii-design-synthesis-and-characterization-of-potent-pyrazin-2-ones-as-dfg-out-inhibitors-of-pdgfr%C3%AE
#6
Eugen Bethke, Boris Pinchuk, Christian Renn, Lydia Witt, Joachim Schlosser, Christian Peifer
Reversible protein kinase inhibitors that bind in the ATP cleft can be classified as type I or type II binders. Of these, type I inhibitors address the active form, whereas type II inhibitors typically lock the kinase in an inactive form. At the molecular level, the conformation of the flexible activation loop holding the key DFG motif controls access to the ATP site, thereby determining an active or inactive kinase state. Accordingly, type I and type II kinase inhibitors bind to so-called DFG-in or DFG-out conformations, respectively...
December 16, 2016: ChemMedChem
https://www.readbyqxmd.com/read/27714217/design-synthesis-and-biological-activities-of-new-brassinosteroid-analogues-with-a-phenyl-group-in-the-side-chain
#7
M Kvasnica, J Oklestkova, V Bazgier, L Rárová, P Korinkova, J Mikulík, M Budesinsky, T Béres, K Berka, Q Lu, E Russinova, M Strnad
We have prepared and studied a series of new brassinosteroid derivatives with a p-substituted phenyl group in the side chain. To obtain the best comparison between molecular docking and biological activities both types of brassinosteroids were synthesized; 6-ketones, 10 examples, and B-lactones, 8 examples. The phenyl group was introduced into the steroid skeleton by Horner-Wadsworth-Emmons. The docking studies were carried out using AutoDock Vina 1.05. Plant biological activities were established using different brassinosteroid bioassays in comparison with natural brassinosteroids...
September 21, 2016: Organic & Biomolecular Chemistry
https://www.readbyqxmd.com/read/27711591/black-box-determination-of-temperature-dependent-susceptibilities-for-crystalline-organic-radicals-with-complex-magnetic-topologies
#8
Thomas Dresselhaus, Steffen Eusterwiemann, David R Matuschek, Constantin G Daniliuc, Oliver Janka, Rainer Pöttgen, Armido Studer, Johannes Neugebauer
In all but the simplest crystal structures, the identification of all relevant interactions between magnetic sites as well as the setup of magnetic model spaces, which are necessary for modeling macroscopic magnetism, are tedious and error-prone tasks. Here, we present a procedure to generate magnetic susceptibility versus temperature curves using only a crystal structure as input. The procedure, which is based on the first-principles bottom-up approach [Deumal et al., J. Phys. Chem. A, 2002, 106, 1299], is designed in a way to require as little user interference as possible...
October 12, 2016: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/27618889/structural-modifications-of-deoxycholic-acid-to-obtain-three-known-brassinosteroid-analogues-and-full-nmr-spectroscopic-characterization
#9
Heidy Herrera, Rodrigo Carvajal, Andrés F Olea, Luis Espinoza
An improved synthesis route for obtaining known brassinosteroid analogues, i.e., methyl 2α,3α-dihydroxy-6-oxo-5α-cholan-24-oate (11), methyl 3α-hydroxy-6-oxo-7-oxa-5α-cholan-24-oate (15) and methyl 3α-hydroxy-6-oxa-7-oxo-5α-cholan-24-oate (16), from hyodeoxycholic acid (4) maintaining the native side chain is described. In the alternative procedure, the di-oxidized product 6, obtained in the oxidation of methyl hyodeoxycholate 5, was converted almost quantitatively into the target monoketone 7 by stereoselective reduction with NaBH₄, increasing the overall yield of this synthetic route to 96...
August 27, 2016: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/27593289/characterization-of-particulate-products-for-aging-of-ethylbenzene-secondary-organic-aerosol-in-the-presence-of-ammonium-sulfate-seed-aerosol
#10
Mingqiang Huang, Jiahui Zhang, Shunyou Cai, Yingmin Liao, Weixiong Zhao, Changjin Hu, Xuejun Gu, Li Fang, Weijun Zhang
Aging of secondary organic aerosol (SOA) particles formed from OH- initiated oxidation of ethylbenzene in the presence of high mass (100-300μg/m(3)) concentrations of (NH4)2SO4 seed aerosol was investigated in a home-made smog chamber in this study. The chemical composition of aged ethylbenzene SOA particles was measured using an aerosol laser time-of-flight mass spectrometer (ALTOFMS) coupled with a Fuzzy C-Means (FCM) clustering algorithm. Experimental results showed that nitrophenol, ethyl-nitrophenol, 2,4-dinitrophenol, methyl glyoxylic acid, 5-ethyl-6-oxo-2,4-hexadienoic acid, 2-ethyl-2,4-hexadiendioic acid, 2,3-dihydroxy-5-ethyl-6-oxo-4-hexenoic acid, 1H-imidazole, hydrated N-glyoxal substituted 1H-imidazole, hydrated glyoxal dimer substituted imidazole, 1H-imidazole-2-carbaldehyde, N-glyoxal substituted hydrated 1H-imidazole-2-carbaldehyde and high-molecular-weight (HMW) components were the predominant products in the aged particles...
September 2016: Journal of Environmental Sciences (China)
https://www.readbyqxmd.com/read/27535619/pharmacological-targeting-of-kinases-mst1-and-mst2-augments-tissue-repair-and-regeneration
#11
Fuqin Fan, Zhixiang He, Lu-Lu Kong, Qinghua Chen, Quan Yuan, Shihao Zhang, Jinjin Ye, Hao Liu, Xiufeng Sun, Jing Geng, Lunzhi Yuan, Lixin Hong, Chen Xiao, Weiji Zhang, Xihuan Sun, Yunzhan Li, Ping Wang, Lihong Huang, Xinrui Wu, Zhiliang Ji, Qiao Wu, Ning-Shao Xia, Nathanael S Gray, Lanfen Chen, Cai-Hong Yun, Xianming Deng, Dawang Zhou
Tissue repair and regenerative medicine address the important medical needs to replace damaged tissue with functional tissue. Most regenerative medicine strategies have focused on delivering biomaterials and cells, yet there is the untapped potential for drug-induced regeneration with good specificity and safety profiles. The Hippo pathway is a key regulator of organ size and regeneration by inhibiting cell proliferation and promoting apoptosis. Kinases MST1 and MST2 (MST1/2), the mammalian Hippo orthologs, are central components of this pathway and are, therefore, strong target candidates for pharmacologically induced tissue regeneration...
August 17, 2016: Science Translational Medicine
https://www.readbyqxmd.com/read/27519440/synthesis-of-deuterium-labeled-cholesterol-and-steroids-and-their-use-for-metabolic-studies
#12
L J Goad, M A Breen, N B Rendell, M E Rose, J N Duncan, A P Wade
A simple method is described for the preparation of [6,7,7(-2)H3] sterols and steroids. The synthesis starts with a Δ(5)-sterol or steroid and involves preparation of the 6-oxo-3α,5α-cyclosteroid, base exchange in the presence of deuterium oxide to introduce two deuteriums at the C-7 position and sodium borodeuteride reduction of the 6-oxo group to introduce the third deuterium atom at C-6. Rearrangement of the [6,7,7(-2)H3]6α-hydroxy-3α,5α-cyclosteroid then gives the desired [6,7,7(-2)H3]-Δ(5) sterol or steroid...
December 1982: Lipids
https://www.readbyqxmd.com/read/27505042/oxazolinyl-derivatives-of-17-20-e-21-norpregnene-differing-in-the-structure-of-a-and-b-rings-facile-synthesis-and-inhibition-of-cyp17a1-catalytic-activity
#13
Vladimir A Kostin, Vladimir A Zolottsev, Alexey V Kuzikov, Rami A Masamrekh, Victoria V Shumyantseva, Alexander V Veselovsky, Sergey V Stulov, Roman A Novikov, Vladimir P Timofeev, Alexander Y Misharin
Five 4,5-dihydro-1,3-oxazole derivatives of [17(20)E]-21-norpregnene, comprising 3β-hydroxy-5-ene (1), 3,6-dioxo-4-ene (2), 3-oxo-4-ene (3), 3α,5α-cyclo-6-oxo (4), 3β-hydroxy-6-oxo (5) fragments were synthesized. Synthesis was conducted with improved procedure, based on reaction of suitably protected [17(20)E]-pregnen-21-oic acids with ethanolamine in presence of triphenyl phosphine, carbon tetrachloride, and triethyl amine. Potency of the compounds 1-5 to inhibit 17α-hydroxylase/17,20-lyase (CYP17A1) activity was studied by highly sensitive electrochemical method, using the enzyme immobilization technique...
November 2016: Steroids
https://www.readbyqxmd.com/read/27346977/limonene-ozonolysis-in-the-presence-of-nitric-oxide-gas-phase-reaction-products-and-yields
#14
Jason E Ham, Joel C Harrison, Stephen R Jackson, J R Wells
The reaction products from limonene ozonolysis were investigated using the new carbonyl derivatization agent, O-tert-butylhydroxylamine hydrochloride (TBOX). With ozone (O3) as the limiting reagent, five carbonyl compounds were detected. The yields of the carbonyl compounds are discussed with and without the presence of a hydroxyl radical (OH•) scavenger, giving insight into the influence secondary OH radicals have on limonene ozonolysis products. The observed reaction product yields for limonaketone (LimaKet), 7-hydroxyl-6-oxo-3-(prop-1-en-2-yl)heptanal (7H6O), and 2-acetyl-5-oxohexanal (2A5O) were unchanged suggesting OH• generated by the limonene + O3 reaction does not contribute to their formation...
May 2016: Atmospheric Environment
https://www.readbyqxmd.com/read/27316543/kinetic-and-x-ray-crystallographic-investigations-of-substituted-2-thio-6-oxo-1-6-dihydropyrimidine-benzenesulfonamides-acting-as-carbonic-anhydrase-inhibitors
#15
Daniela Vullo, Claudiu T Supuran, Andrea Scozzafava, Giuseppina De Simone, Simona Maria Monti, Vincenzo Alterio, Fabrizio Carta
Herein we report an in vitro kinetic evaluation against the most relevant human carbonic anhydrase (hCA, EC 4.2.1.1) isoforms (I, II, IX and XII) of a small series of lactate dehydrogenase (LDH, EC 1.1.1.27) inhibitors. All compounds contain a primary sulfonamide zinc-binding group (ZBG) substituted with the 2-thio-6-oxo-1,6-dihydropyrimidine scaffold. By means of X-ray crystallographic experiments we explored the ligand-enzyme binding modes, thus highlighting the contribution of the 2-thio-6-oxo-1,6-dihydropyrimidine moiety to the stabilization of the complex...
August 15, 2016: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/27308225/nucleolipids-of-canonical-purine-%C3%A3-d-ribo-nucleosides-synthesis-and-cytostatic-cytotoxic-activities-toward-human-and-rat-glioblastoma-cells
#16
Christine Knies, Katharina Hammerbacher, Gabriel A Bonaterra, Ralf Kinscherf, Helmut Rosemeyer
We report on the synthesis of two series of canonical purine ß-d-ribonucleoside nucleolipids derived from inosine and adenosine, which have been characterized by elemental analyses, electrospray ionization mass spectrometry (ESI MS) as well as by (1)H and (13)C NMR, and pH-dependent UV/Vis spectroscopy. A selection of the novel nucleolipids with different lipophilic moieties were first tested on their cytotoxic effect toward human macrophages. Compounds without a significant inhibitory effect on the viability of the macrophages were tested on their cytostatic/cytotoxic effect toward human astrocytoma/oligodendroglioma GOS-3 cells as well as against the rat malignant neuroectodermal BT4Ca cell line...
April 2016: ChemistryOpen
https://www.readbyqxmd.com/read/27307999/a-purple-odyssey-synthesis-and-structure-of-3-amino-4-hy-droxy-6-oxo-cyclo-hexa-2-4-dien-1-iminium-chloride-monohydrate
#17
M John Plater, William T A Harrison
In the cation of the title hydrated mol-ecular salt, C6H7N2O2 (+)·Cl(-)·H2O, the six-membered ring shows unequal bond lengths consistent with delocalization of electrons over two separate 6π systems with single bonds between them. In the crystal, the components are linked by N-H⋯Cl, N-H⋯O, O-H⋯Cl and O-H⋯O hydrogen bonds, generating double layers propagating in (100).
May 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27281994/characterization-and-optimization-of-biosynthesis-of-bioactive-secondary-metabolites-produced-by-streptomyces-sp-8812
#18
Aleksandra Rajnisz, Adam Guśpiel, Magdalena Postek, Joanna Ziemska, Anna Laskowska, Daniel Rabczenko, Jolanta Solecka
The nutritional requirements and environmental conditions for a submerged culture of Streptomyces sp. 8812 were determined. Batch and fed-batch Streptomyces sp. 8812 fermentations were conducted to obtain high activity of secondary metabolites. In the study several factors were examined for their influence on the biosynthesis of the active metabolites-7-hydroxy-6-oxo-2,3,4,6-tetrahydroisoquinoline-3-carboxy acid (C10H9NO4) and N-acetyl-3,4-dihydroxy-L-phenylalanine (C11H13NO5): changes in medium composition, pH of production medium, various growth phases of seed culture, amino acid supplementation and addition of anion exchange resin to the submerged culture...
2016: Polish Journal of Microbiology
https://www.readbyqxmd.com/read/27216451/revised-stability-constant-spectroscopic-properties-and-binding-mode-of-zn-ii-to-fluozin-3-the-most-common-zinc-probe-in-life-sciences
#19
I Marszałek, A Krężel, W Goch, I Zhukov, I Paczkowska, W Bal
2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-methoxyphenoxy]ethoxy]-4-(2,7-difluoro-3-oxido-6-oxo-4a,9a-dihydroxanthen-9-yl)anilino]acetate (FluoZin-3) is used very broadly in life sciences as intra- and extracellular Zn(II) sensor selective for Zn(II) over Co(II), Ca(II) and Mg(II) ions at their physiological concentrations. It has been used for determination of relative and absolute levels of exchangeable Zn(II) in cells and extracellular fluids. Despite its popularity, the knowledge of its acid/base and Zn(II) coordination abilities and of its spectroscopic properties remained very limited...
August 2016: Journal of Inorganic Biochemistry
https://www.readbyqxmd.com/read/27105027/design-synthesis-and-anti-hiv-activity-of-novel-quinoxaline-derivatives
#20
Saloni B Patel, Bhumika D Patel, Christophe Pannecouque, Hardik G Bhatt
In order to design novel anti-HIV agents, pharmacophore modelling, virtual screening, 3D-QSAR and molecular docking studies were performed. Pharmacophore model was generated using 17 structurally diverse molecules using DISCOtech followed by refinement with GASP module of Sybyl X. The best model containing four features; two donor sites, one acceptor atom and one hydrophobic region; was used as a query for virtual screening in NCI database and 6 compounds with Qfit value ≥98 were retrieved. The quinoxaline ring which is the bio-isostere of pteridine ring, retrieved as a hit in virtual screening, was selected as a core moiety...
July 19, 2016: European Journal of Medicinal Chemistry
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