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https://www.readbyqxmd.com/read/28726897/ultrafast-structural-dynamics-of-photoexcited-adenine
#1
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
#2
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
#3
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
#4
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
#5
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...
May 26, 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
#6
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
#7
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
#8
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
#9
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
#10
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
#11
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...
January 30, 2017: Chemistry & Biodiversity
https://www.readbyqxmd.com/read/27918296/crystal-structures-of-deprotonated-nucleobases-from-an-expanded-dna-alphabet
#12
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
#13
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
#14
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
#15
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
#16
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
#17
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
#18
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
#19
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
#20
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
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