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https://www.readbyqxmd.com/read/29219053/triazolopyrimidines-and-thiazolopyrimidines-synthesis-anti-hsv-1-cytotoxicity-and-mechanism-of-action
#1
Salwa F Mohamed, Eman M H Abbas, Hemat S Khalaf, Thoraya A Farghaly, Dina N Abd El-Shafy
Merged pyrimidine derivatives were designed by one pot synthesis of pyrimidinethione derivative with halogenated compounds. The structure of all prepared compounds was characterized by their spectroscopic data and also, their ability to inhibit the in vitro replication of HSV-1 was estimated. Amongst the tested compounds 2-acetyl-3-methyl-5-(p-tolyl)indeno[1,2-d]thiazolo[3,2-a]pyrimidin-6(5H)-one (9b) and ethyl 3-methyl-6-oxo-5-(p-tolyl)-5,6-dihydroindeno[1,2-d]thiazolo[3,2-a]pyrimidine-2-carboxylate (9c), caused viral inhibition over 90%...
December 7, 2017: Mini Reviews in Medicinal Chemistry
https://www.readbyqxmd.com/read/29193544/characterisation-of-a-bacterial-galactokinase-with-high-activity-and-broad-substrate-tolerance-for-chemoenzymatic-synthesis-of-6-aminogalactose-1-phosphate-and-analogues
#2
Kun Huang, Fabio Parmeggiani, Edward Pallister, Chuen-Jiuan Huang, Fang-Fang Liu, Qian Li, William R Birmingham, Peter Both, Baptiste Thomas, Li Liu, Josef Voglmeir, Sabine Flitsch
Glycosyl phosphates are important intermediates in many metabolic pathways and are substrates for diverse carbohydrate active enzymes. There is a need to develop libraries of structurally similar analogues that can be used as selective chemical probes in glycomics. Here we explore chemoenzymatic cascades for the fast generation of glycosyl phosphate libraries without protecting group strategies. The key enzyme is a new bacterial galactokinase (LgGalK) cloned from Leminorella grimontii which was produced in E...
November 29, 2017: Chembiochem: a European Journal of Chemical Biology
https://www.readbyqxmd.com/read/29145138/exposure-to-selected-limonene-oxidation-products-4-opa-ipoh-4-amch-induces-oxidative-stress-and-inflammation-in-human-lung-epithelial-cell-lines
#3
Dorelia Lipsa, Josefa Barrero-Moreno, Mehmet Coelhan
Limonene oxidation products (LOPs) have gained interest on their harmful health effects over time. Recently, studies have shown that the selected LOPs: 4-oxopentanal (4-OPA), 3-isopropenyl-6-oxo-heptanal (IPOH) and 4-acetyl-1-methylcyclohexene (4-AMCH) have sensory irritation effects in mice and inflammatory effects in human lung cells. This study was therefore undertaken to investigate the potential capacity of 4-OPA, IPOH and 4-AMCH to cause cell membrane damage, oxidative stress and inflammation in human bronchial (16HBE14o-) and alveolar (A549) epithelial cell lines...
October 11, 2017: Chemosphere
https://www.readbyqxmd.com/read/29107421/discovery-of-novel-pyrrolo-pyridine-pyrimidine-derivatives-bearing-pyridazinone-moiety-as-c-met-kinase-inhibitors
#4
Lin Xiao Wang, Xiaobo Liu, Shan Xu, Qidong Tang, Yongli Duan, Zhen Xiao, Jia Zhi, Liwen Jiang, Pengwu Zheng, Wufu Zhu
In continue to our previous research, eight series of pyrrolo[2,3-b]pyridine and pyrrolo[2,3-d]pyrimidine derivatives bearing pyridazinone moiety were designed, synthesized, and the in vitro antitumor activity was evaluated against four cancer cell lines (A549, HepG2, MCF-7 and PC-3). Some selected compounds (22f, 22g, 26c and 26e) were evaluated for the activity against c-Met kinase, and according to the results of kinase inhibitory activity, the compound 22g was further evaluated for other four tyrosine kinases (Flt-3, VEGFR-2, c-Kit and EGFR) to test the enzyme-based selectivity...
December 1, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29078321/identification-of-a-tumor-promoter-cholesterol-metabolite-in-human-breast-cancers-acting-through-the-glucocorticoid-receptor
#5
Maud Voisin, Philippe de Medina, Arnaud Mallinger, Florence Dalenc, Emilie Huc-Claustre, Julie Leignadier, Nizar Serhan, Régis Soules, Grégory Ségala, Aurélie Mougel, Emmanuel Noguer, Loubna Mhamdi, Elodie Bacquié, Luigi Iuliano, Chiara Zerbinati, Magali Lacroix-Triki, Léonor Chaltiel, Thomas Filleron, Vincent Cavaillès, Talal Al Saati, Philippe Rochaix, Raphaelle Duprez-Paumier, Camille Franchet, Laetitia Ligat, Fréderic Lopez, Michel Record, Marc Poirot, Sandrine Silvente-Poirot
Breast cancer (BC) remains the primary cause of death from cancer among women worldwide. Cholesterol-5,6-epoxide (5,6-EC) metabolism is deregulated in BC but the molecular origin of this is unknown. Here, we have identified an oncometabolism downstream of 5,6-EC that promotes BC progression independently of estrogen receptor α expression. We show that cholesterol epoxide hydrolase (ChEH) metabolizes 5,6-EC into cholestane-3β,5α,6β-triol, which is transformed into the oncometabolite 6-oxo-cholestan-3β,5α-diol (OCDO) by 11β-hydroxysteroid-dehydrogenase-type-2 (11βHSD2)...
October 31, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28935670/the-bacterial-meta-cleavage-hydrolase-ligy-belongs-to-the-amidohydrolase-superfamily-not-to-the-%C3%AE-%C3%AE-hydrolase-superfamily
#6
Eugene Kuatsjah, Anson C K Chan, Marek J Kobylarz, Michael E P Murphy, Lindsay D Eltis
Strain SYK-6 of the bacterium Sphingobium sp. catabolizes lignin-derived biphenyl via a meta-cleavage pathway. In this pathway, LigY is proposed to catalyze the hydrolysis of the meta-cleavage product (MCP) 4,11-dicarboxy-8-hydroxy-9-methoxy-2-hydroxy-6-oxo-6-phenyl-hexa-2,4-dienoate. Here, we validated this reaction by identifying 5-carboxyvanillate and 4-carboxy-2-hydroxypenta-2,4-dienoate as the products and determined the kcat and kcat/Km values as 9.3 ± 0.6 s(-1) and 2.5 ± 0.2 × 10(7) m(-1) s(-1), respectively...
November 3, 2017: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/28783597/a-water-assisted-nucleophilic-mechanism-utilized-by-bphd-the-meta-cleavage-product-hydrolase-in-biphenyl-degradation
#7
Lihua Dong, Shujun Zhang, Yongjun Liu
As members of the α/β-hydrolase superfamily, Meta-cleavage product (MCP) hydrolases generally utilize a Ser-His-Asp catalytic triad to hydrolyze the cleavage of CC bond during the aerobic catabolism of aromatic compounds by bacteria. BphD is one kind of MCP hydrolase that catalyzes the hydrolysis of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to 2-hydroxypenta-2,4-dienoic acid (HPD) and benzoate. In this article, a combined quantum mechanics and molecule mechanics (QM/MM) approach has been employed to explore the reaction mechanism of BphD from Burkholderia xenovorans LB400...
July 21, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28726897/ultrafast-structural-dynamics-of-photoexcited-adenine
#8
Sayan Mondal, Mrinalini Puranik
We report deep UV initiated excited state dynamics of the canonical nucleobase adenine (Ade) through Resonance Raman (RR) intensity analysis. RR spectra of Ade at excitation wavelengths throughout the Bb absorption band in the 210-230 nm wavelength range are measured and subsequently converted to scattering cross-sections. The time-dependent wave packet (TDWP) formalism has been employed for self-consistent simulations of the resulting wavelength dependent Raman excitation profiles (REP) and absorption spectrum of Ade...
July 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28704930/mitochondrial-dysfunction-mediated-by-poly-adp-ribose-polymerase-1-activation-contributes-to-hippocampal-neuronal-damage-following-status-epilepticus
#9
Yi-Chen Lai, J Scott Baker, Taraka Donti, Brett H Graham, William J Craigen, Anne E Anderson
Mitochondrial dysfunction plays a central role in the neuropathology associated with status epilepticus (SE) and is implicated in the development of epilepsy. While excitotoxic mechanisms are well-known mediators affecting mitochondrial health following SE, whether hyperactivation of poly(ADP-ribose) polymerase-1 (PARP-1) also contributes to SE-induced mitochondrial dysfunction remains to be examined. Here we first evaluated the temporal evolution of poly-ADP-ribosylated protein levels in hippocampus following kainic acid-induced SE as a marker for PARP-1 activity, and found that PARP-1 was hyperactive at 24 h following SE...
July 12, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28652854/study-of-the-cytotoxic-toxic-potential-of-the-novel-anticancer-selenodiazoloquinolone-on-fibroblast-cells-and-3d-skin-model
#10
Soňa Jantová, Dominika Topoľská, Michaela Janošková, Miroslav Pánik, Viktor Milata
The new synthetically prepared quinolone derivative 7-ethyl 9-ethyl-6-oxo-6,9-dihydro[1,2,5]selenadiazolo [3,4-h]quinoline-7-carboxylate (E2h) showed in our previous study cytotoxic effects towards tumor cells and immunomodulatory activities on RAW 264.7 cell line murine macrophages. E2h may have a potential use as a novel chemotherapeutic agent with immunomodulatory properties and the ability to induce apoptotic death of cancer cells. The aim of the present study was to examine the antiproliferative/cytotoxic activities of E2h on human non-cancer fibroblast BHNF-1 cells and reconstructed human epidermis EpiDerm™...
December 2016: Interdisciplinary Toxicology
https://www.readbyqxmd.com/read/28587419/regulation-of-the-angiotensin-ii-p22phox-reactive-oxygen-species-signaling-pathway-apoptosis-and-8-oxoguanine-dna-glycosylase-1-retrieval-in-hyperoxia-induced-lung-injury-and-fibrosis-in-rats
#11
Yu Wang, Yuxi Zhu, Yudi Zhu, Zhongyi Lu, Feng Xu
The present study was designed to explore the impact of hyperoxia on lung injury and fibrosis via the angiotensin II (AngII)-p22phox-reactive oxygen species (ROS) signaling pathway, apoptosis and 8-oxoguanine-DNA glycosylase 1 (OGG1) repair enzyme. Newborn Sprague-Dawley rats were randomly divided in the newborn air group, newborn hyperoxia group and newborn intervention group, the latter of which was administered the chymotrypsin inhibitor, 2-(5-formylamino-6-oxo-2-phenyl-1, 6-dihydropyrimidine-1-yl)-N-[4-dioxo-1-phenyl-7-(2-pyridyloxy)] 2-heptyl-acetamide (NK3201)...
June 2017: Experimental and Therapeutic Medicine
https://www.readbyqxmd.com/read/28554594/improvement-of-5-6%C3%AE-epoxycholesterol-5-6%C3%AE-epoxycholesterol-cholestane-3%C3%AE-5%C3%AE-6%C3%AE-triol-and-6-oxo-cholestan-3%C3%AE-5%C3%AE-diol-recovery-for-quantification-by-gc-ms
#12
Regis Soules, Emmanuel Noguer, Luigi Iuliano, Chiara Zerbinati, Julie Leignadier, Arnaud Rives, Philippe de Medina, Sandrine Silvente-Poirot, Marc Poirot
5,6α-epoxycholesterol (5,6α-EC) and 5,6β-epoxycholesterol (5,6β-EC) are oxysterols involved in the anticancer pharmacology of the widely used antitumor drug tamoxifen. They are both metabolized into cholestane-3β,5α,6β-triol (CT) by the cholesterol-5,6-epoxide hydrolase (ChEH) enzyme, and CT is metabolized by an as-yet uncharacterized enzyme into 6-oxo-cholestan-3β,5α-diol (OCDO). A recent feasibility study showed that the 5,6-ECs may represent surrogate markers of tamoxifen activity in breast cancer patients undergoing endocrine therapy, thus there is a growing interest in their accurate quantification...
October 2017: Chemistry and Physics of Lipids
https://www.readbyqxmd.com/read/28494588/cyclization-of-methyl-coumalate-derived-methyl-1-benzamido-6-oxo-1-6-dihydropyridine-3-carboxylates-assembly-of-the-1-2-4-triazolo-1-5-a-pyridine-ring-system
#13
Harold Moloney, Nicholas A Magnus, Jonas Y Buser, Matthew C Embry
An efficient three-step synthesis of a series of fused bicyclic s-[1,2,4]triazolo[1,5-a]pyridines 1 was accomplished utilizing novel intermediates derived from inexpensive, commercially available hydrazides A and methyl coumalate B. A significant feature of this approach was the formation of a dihydrazide intermediate 2, bypassing the need for oxidative N-N bond formation in the 1,2,4-triazole synthesis. Further purification of the dihydrazides 2, beyond simple isolation, proved to be unnecessary owing to the impurity rejection afforded by the crystalline oxadiazolium salts 3...
June 2, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28411531/advanced-oxidation-of-preservative-agents-in-h2o2-uvc-system-kinetics-study-transformation-products-and-toxicity-assessment
#14
Magdalena Olak-Kucharczyk, Stanisław Ledakowicz
Phenylphenol isomers (hydroxylated derivatives of biphenyl) are widely used as a preservative agents and disinfectants in many branches of industry. This work focuses on removal of phenylphenol isomers from aqueous solution using H2O2/UVC process. The influence of different operating variables such as pH, initial concentration of hydrogen peroxide, initial concentration of target compounds, fluence rate and presence of radical scavengers on degradation rate was investigated. Moreover, transformation products and toxicity of the reaction solutions were studied...
March 23, 2017: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/28317202/cooperative-magnetism-in-crystalline-n-aryl-substituted-verdazyl-radicals-first-principles-predictions-and-experimental-results
#15
Steffen Eusterwiemann, Thomas Dresselhaus, Carsten Doerenkamp, Oliver Janka, Oliver Niehaus, Anja Massolle, Constantin G 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 with regard to their crystal structure and magnetic properties by means of magnetic susceptibility measurements in combination with quantum chemical calculations using a first-principles bottom-up approach. The latter method allows for a qualitative prediction and detailed analysis of the correlation between the solid-state architecture and magnetic properties. Although the perturbation in the molecular structure by varying the substituent on 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...
May 2, 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
#16
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...
May 5, 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
#17
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
#18
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-hydroxygrindelic 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 (Cornel...
May 2017: Chemistry & Biodiversity
https://www.readbyqxmd.com/read/27918296/crystal-structures-of-deprotonated-nucleobases-from-an-expanded-dna-alphabet
#19
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
#20
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
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