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Sample records for 3 4 5

  1. 5,4,3,2,...Thumbs Up!

    ERIC Educational Resources Information Center

    Brannon, Frank

    1997-01-01

    Presents activities for K-4 students that explore two areas of body mechanics--bones and joints--with an emphasis on the human hand. Relates knowledge of how the body functions to comparable examples in robotics such as the "hand" of the Canadarm of the space shuttle. Activities are geared for students in pairs. (AIM)

  2. Synthesis of 3-cyano-4-aryl-5-ethoxycarbonyl-6-methyl-3,4-dihydropyridine-2-thiones

    SciTech Connect

    Krauze, A.A.; Liepin'sh, E.E.; Pelcher, Yu.E.; Kalme, Z.A.; Dipan, I.V.; Dubur, G.Ya.

    1985-12-01

    The condensation of ethyl arylidenacetoacetate with cyanothioacetamide and of arylidenecyanothioacetamides with ethyl acetoacetate or of arylidenecyanothioacetamides with ethyl ..beta..-aminocrotonate gave 3-cyano-4-aryl-5-ethoxycarbonyl-6-methyl-3,4-dihydropyridine-2-thiones. PMR spectroscopy showed that the 3-cyano-4-aryl-3,4-dihydro-pyridine-2-thiones are formed as a mixture of cis and trans isomers.

  3. (3R,4S)-3,4-Isopropylidenedioxy-5-phenylsulfonylmethyl-3,4-dihydro-2H-pyrrole 1-oxide

    PubMed Central

    Flores, Mari Fe; Garcia, P.; M. Garrido, Narciso; Sanz, Francisca; Diez, David

    2011-01-01

    The title compound, C14H17NO5S, was prepared by oxidation of (2R,3S,4R)-2-phenyl­sulfonyl­methyl-1-hy­droxy-3,4-iso­pro­pyl­idene­dioxy­pyrrolidine. Its crystal structure confirms unequivocally its configuration. Two inter­molecular C—H⋯O inter­actions help to establish the packing. PMID:21754431

  4. 5. VIEW SOUTH FROM BUILDING 20 OF BUILDINGS 4, 3 ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    5. VIEW SOUTH FROM BUILDING 20 OF BUILDINGS 4, 3 AND 2; BUILDING 4 AT EXTREME LEFT CENTER; RUNDBOGENSTIL TOWER AT LEFT CENTER; BUILDING 3 AT CENTER; BUILDING 2 RIGHT OF CENTER AND '1876' STACK AT EXTREME RIGHT - Scovill Brass Works, 59 Mill Street, Waterbury, New Haven County, CT

  5. 17. BUILDING I, BAYS 3, 4 AND 5, VIEW NORTHWEST, ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    17. BUILDING I, BAYS 3, 4 AND 5, VIEW NORTHWEST, SOUTHEAST ELEVATION - Public Service Railway Company, Newton Avenue Car Shops, Bounded by Tenth, Mount Ephraim, Border & Newton Avenue, Camden, Camden County, NJ

  6. 84. AGITATORS No. 3, No. 4 AND No. 5 FROM ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    84. AGITATORS No. 3, No. 4 AND No. 5 FROM SOUTHEAST. OLD PORTLAND FILTER FLOOR IS SEEN THROUGH FRAMING, LOWER RIGHT. - Bald Mountain Gold Mill, Nevada Gulch at head of False Bottom Creek, Lead, Lawrence County, SD

  7. 2,2\\',3,3\\',4,4\\',5,5\\',6,6\\'-Decabromodiphenyl ether (BDE-209)

    Integrated Risk Information System (IRIS)

    EPA / 635 / R - 07 / 008F www.epa.gov / iris TOXICOLOGICAL REVIEW OF DECABROMODIPHENYL ETHER ( BDE - 209 ) ( CAS No . 1163 - 19 - 5 ) In Support of Summary Information on the Integrated Risk Information System ( IRIS ) June 2008 U.S . Environmental Protection Agency Washington , DC DISCLAIMER This d

  8. Barium aluminides BaxAl5(x=3,3.5,4)

    NASA Astrophysics Data System (ADS)

    Jehle, Michael; Scherer, Harald; Wendorff, Marco; Röhr, Caroline

    2009-05-01

    Three aluminides of the series BaxAl5(x=3,3.5,4) were synthesized from stoichiometric ratios of the elements in Ta crucibles. The crystal structure of the new compound Ba7Al10 was determined using single crystal X-ray data (space group R3¯m, a=604.23(9), c=4879.0(12) pm, Z=3, R1=0.0325). The compound exhibits Al Kagomé (3.6.3.6.) nets in which half of the triangles form the basis of trigonal bipyramids Al5. The apical Al are thus three-bonded assuming a charge of -2 ( 27Al-NMR chemical shift δ=660 pm), whereas the Al atoms of the basal triangle (i.e. of the Kagomé net) are four-bonded and thus of formal charge -1(δ=490 ppm). The total charge of the anion is thus exactly compensated by the Ba cations, i.e. the compound can be interpreted as an electron precise Zintl phase, exhibiting a distinct pseudo-band gap at the Fermi level of the calculated tDOS. According to the total formula, the structure displays a combination the stacking sequences of Ba3Al5 and Ba4Al5, the structures of which have been redetermined with current methods (both hexagonal with space group P63/mmc; Ba3Al5: a=606.55(7), c=1461.8(2) pm, Z=2, R1=0.0239; Ba4Al5: a=609.21(7), c=1775.8(3) pm, Z=2, R1=0.0300). These three compounds with slightly different electron counts but similar polyanions allow to compare the bond lengths, the electronic structures and the overall bonding situation in dependence of positive or negative deviation of the electron count in relation to the novel formally electron precise Zintl compound Ba7Al10.

  9. Identification and electrophysiological studies of (4 S,5 S)-5-hydroxy-4-methyl-3-heptanone and 4-methyl-3,5-heptanedione in male lucerne weevils

    NASA Astrophysics Data System (ADS)

    Unelius, C. R.; Park, K.-C.; McNeill, M.; Wee, S. L.; Bohman, B.; Suckling, D. M.

    2013-02-01

    An investigation to identify a sex or aggregation pheromone of Sitona discoideus Gyllenhål (Coleoptera: Curculionidae) is presented. Antenna flicking and attraction behaviors evoked by conspecifics of both sexes were recorded in arena bioassays, where attraction of females to males was observed. Air entrainment of both males and females was conducted in separate chambers. Gas chromatographic-mass spectrometric analysis of headspace volatiles revealed that two male-specific compounds, 4-methyl-3,5-heptanedione (major) and (4 S,5 S)-5-hydroxy-4-methyl-3-heptanone (minor), were emitted during the autumnal post-aestivatory flight period. The stereoisomers of the minor component were separated by enantioselective gas chromatography and their absolute configurations assigned by NMR (diastereomers) and the known preference of enantioselective transesterification reactions catalyzed by Candida antarctica lipase B. Electroantennogram and single sensillum recording studies indicate that 4-methyl-3,5-heptanedione as well as all individual stereoisomers of 5-hydroxy-4-methyl-3-heptanone are detected by the antennae of male and female S. discoideus. Further, single sensillum recordings suggest that both sexes of S. discoideus have specialized olfactory receptor neurons (ORNs) for detecting 4-methyl-3,5-heptanedione and different populations of stereoselective ORNs for detecting the stereoisomers of 5-hydroxy-4-methyl-3-heptanone. Some of these stereoselective ORNs appear to be sex-specific in S. discoideus.

  10. Inositol 1,3,4,5-tetrakisphosphate negatively regulates chemoattractant-elicited PtdIns(3,4,5)P3 signaling in neutrophils

    PubMed Central

    Jia, Yonghui; Subramanian, Kulandayan K.; Erneux, Christophe; Pouillon, Valerie; Hattori, Hidenori; Jo, Hakryul; You, Jian; Zhu, Daocheng; Schurmans, Stephane; Luo, Hongbo R.

    2007-01-01

    Summary Many neutrophil functions are mediated by PtdIns(3,4,5)P3, an essential cellular signaling molecule that exerts its function by mediating protein translocation via binding to their pleckstrin homolog (PH)-domains. In mammalian cells, its activity was previously thought to be dependent solely upon concentrations of PtdIns(3,4,5)P3 in the plasma membrane. Here we show that inositol 1,3,4,5-tetrakisphosphate (Ins(1,3,4,5)P4), a cytosolic small molecule, binds the same PH domain and compete for its binding to PtdIns(3,4,5)P3. In neutrophils, chemoattractant stimulation triggers rapid elevation in Ins(1,3,4,5)P4 level. Depletion of Ins(1,3,4,5)P4 by deleting InsP3KB, which converts Ins(1,4,5)P3 to Ins(1,3,4,5)P4, enhances the membrane translocation of PtdIns(3,4,5)P3 specific PH domain, thus augments the PtdIns(3,4,5)P3 downstream signals, leading to enhanced sensitivity to chemoattractant stimulation, elevated superoxide production, and enhanced neutrophil recruitment to inflamed peritoneal cavity. On the contrary, augmentation of intracellular Ins(1,3,4,5)P4 level blocks chemoattractant-elicited PH domain membrane translocation and dramatically decreases the sensitivity of neutrophils to chemoattractant stimulation. These findings establish a novel role for Ins(1,3,4,5)P4 in cellular signal transduction pathways and provide an alternative mechanism for modulating PtdIns(3,4,5)P3 signaling in neutrophils, namely relative levels of Ins(1,3,4,5)P4 and PtdIns(3,4,5)P3. PMID:17825589

  11. 13. PRATT STREET BULKHEAD: SECTIONS 2, 3, 4, 5, AND ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    13. PRATT STREET BULKHEAD: SECTIONS 2, 3, 4, 5, AND 6, DRAWER 10, PLAN NO. 1, 1 IN. = 15 FT. AND 1/2 IN. = 1 FT., APRIL 25, 1906, DRAWING SHOWS DESIGN FOR PRATT STREET BULKHEAD BETWEEN PIERS - Baltimore Inner Harbor, Pier 5, South of Pratt Street between Market Place & Concord Street, Baltimore, Independent City, MD

  12. Platelet activating factor antagonist design. 2. X-ray structure of dimethyl 2,3,4,5-tetrahydro-5 beta-(3,4-methylenedioxyphenyl)-2-oxo-3 beta-(3,4,5-trimethoxybenzoyl)-3 alpha,4 alpha-furandicarboxylate.

    PubMed

    Peterson, J R; Do, H D; Rogers, R D

    1989-07-15

    C25H24O12, Mr = 516.46, triclinic, P-1, a = 8.780 (3), b = 11.298 (4), c = 13.271 (6) A, alpha = 71.77 (4), beta = 70.31 (3), gamma = 72.66 (3) degrees, V = 1189 A3, Z = 2, Dx = 1.44 g cm-3, lambda (Mo K alpha) = 0.71073 A, mu = 0.74 cm-1, F(000) = 540, T = 293 K, final R = 0.046 for 2495 observed [Fo greater than or equal to 5 sigma (Fo)] reflections. The observed structure reveals a trans disposition for the methoxycarbonyl and aryl substituents at positions 4 and 5 of the heterocycle and a cis-3,4-bis(methoxycarbonyl) relationship. There is no crystallographically imposed symmetry. Several intermolecular van der Waals interactions occur in the cell lattice of this compound.

  13. 5. SOUTHERN VIEW OF BLAST FURNACES No. 3, No. 4, ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    5. SOUTHERN VIEW OF BLAST FURNACES No. 3, No. 4, AND No. 6, WITH ORE YARD IN THE FOREGROUND. BUILDING ON THE LEFT IS THE CENTRAL BOILER HOUSE. (Jet Lowe) - U.S. Steel Duquesne Works, Blast Furnace Plant, Along Monongahela River, Duquesne, Allegheny County, PA

  14. 6. GATES 3, 4, AND 5, INTAKE CHANNEL LOOKING EAST; ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    6. GATES 3, 4, AND 5, INTAKE CHANNEL LOOKING EAST; WATER THAT PASSED INTO PIPES ENTERED SETTLING VAULT. - Hondius Water Line, 1.6 miles Northwest of Park headquarters building & 1 mile Northwest of Beaver Meadows entrance station, Estes Park, Larimer County, CO

  15. Diastereoselective synthesis of 2,3,4,5,6-pentafluoroheptanes.

    PubMed

    Farran, Daniel; Slawin, Alexandra M Z; Kirsch, Peer; O'Hagan, David

    2009-09-18

    A stereocontrolled synthesis of alkanes containing five contiguous fluorine atoms is presented. The compounds were prepared by sequential fluorination of diastereoisomeric alcohol-diepoxides. The chemistry involved epoxide ring-opening with HF.NEt(3) and deshydroxyfluorination reactions of free alcohols with Deoxo-Fluor. The fluorination reactions were all highly stereospecific, with all five fluorines being incorporated in three sequential steps. Three different diastereoisomers of the 2,3,4,5,6-pentafluoroheptyl motif were prepared as heptane-1,7-diol derivatives, a structural format amenable for incorporation of the vicinal pentafluoro scaffold into larger molecular architectures.

  16. Regulation of PtdIns(3,4,5)P3/Akt signalling by inositol polyphosphate 5-phosphatases.

    PubMed

    Eramo, Matthew J; Mitchell, Christina A

    2016-02-01

    The phosphoinositide 3-kinase (PI3K) generated lipid signals, PtdIns(3,4,5)P3 and PtdIns(3,4)P2, are both required for the maximal activation of the serine/threonine kinase proto-oncogene Akt. The inositol polyphosphate 5-phosphatases (5-phosphatases) hydrolyse the 5-position phosphate from the inositol head group of PtdIns(3,4,5)P3 to yield PtdIns(3,4)P2. Extensive work has revealed several 5-phosphatases inhibit PI3K-driven Akt signalling, by decreasing PtdIns(3,4,5)P3 despite increasing cellular levels of PtdIns(3,4)P2. The roles that 5-phosphatases play in suppressing cell proliferation and transformation are slow to emerge; however, the 5-phosphatase PIPP [proline-rich inositol polyphosphate 5-phosphatase; inositol polyphosphate 5-phosphatase (INPP5J)] has recently been identified as a putative tumour suppressor in melanoma and breast cancer and SHIP1 [SH2 (Src homology 2)-containing inositol phosphatase 1] inhibits haematopoietic cell proliferation. INPP5E regulates cilia stability and INPP5E mutations have been implicated ciliopathy syndromes. This review will examine 5-phosphatase regulation of PI3K/Akt signalling, focussing on the role PtdIns(3,4,5)P3 5-phosphatases play in developmental diseases and cancer.

  17. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloranisole

    DOEpatents

    Ott, Donald G.; Benziger, Theodore M.

    1990-01-01

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

  18. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

    DOEpatents

    Ott, Donald G.; Benziger, Theodore M.

    1991-01-01

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

  19. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

    DOEpatents

    Ott, D.G.; Benziger, T.M.

    1991-03-05

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole is described. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB. 8 figures.

  20. 3-tert-Butyl 5-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3-oxazolidine-3,5-dicarboxylate

    PubMed Central

    Montiel-Smith, Sara; Bernès, Sylvain; Sandoval-Ramírez, Jesús; Meza-Reyes, Socorro; Dubois, Joëlle

    2012-01-01

    The title mol­ecule, C23H26N2O8, was synthesized in three steps starting from m-nitro­cinnamic acid. The central oxazolidine ring adopts an almost perfect envelope conformation with the O atom as the flap [puckering parameter ϕ = 0.3 (6)°]. The dihedral angle formed by the benzene rings is 61.81 (9)°. In the crystal, mol­ecules are connected into double chains parallel to [010] by C—H⋯O hydrogen bonds. The absolute configuration was assigned from the synthetic procedure. PMID:23284466

  1. Failure to induce mutations in Chinese hamster V79 cells and WB rat liver cells by the polybrominated biphenyls, Firemaster BP-6, 2,2',4,4',5,5'-hexabromobiphenyl, 3,3',4,4',5,5'-hexabromobiphenyl, and 3,3',4,4'-tetrabromobiphenyl.

    PubMed

    Kavanagh, T J; Rubinstein, C; Liu, P L; Chang, C C; Trosko, J E; Sleight, S D

    1985-06-15

    Firemaster BP-6 (FM), a mixture of polybrominated biphenyls (PBB), and the congeners 2,2',4,4',5,5'-hexabromobiphenyl (2,4,5-HBB), 3,3',4,4',5,5'-hexabromobiphenyl (3,4,5-HBB), and 3,3',4,4'-tetrabromobiphenyl (3,4-TBB) were tested for their ability to induce mutations in mammalian cells in culture. A rat liver microsome-mediated (S 15) Chinese hamster V79 cell mutation assay was used to test the mutagenicity of PBB and 3,4-TBB. V79 cells and WB rat liver cells were used to detect the mutagenicity of 2,4,5-HBB and 3,4,5-HBB. No mutagenic effects were detected at the dose levels tested. The possibility that these compounds promote liver neoplasms via a nongenotoxic mechanism is discussed.

  2. Electron impact mass spectral fragmentation of 3a,5-disubstituted 1, 3-diphenyl-3a,4,5,6-tetra-hydro-3H-1,2,4-triazolo[4,3-a][1, 5]benzo-diazepines.

    PubMed

    Xu, J; Zhang, Q; Wang, C

    2000-01-01

    The mass spectrometric behaviour of six 3a,5-disubstituted 1, 3-diphenyl-3a,4,5,6-tetrahydro-3H-1,2,4-triazolo[4,3-a][1, 5]benzodiazepines has been studied with the aid of mass-analyzed ion kinetic energy spectrometry and accurate mass measurements under electron impact ionization. All compounds show a tendency to eliminate (substituted) styrene molecules, aryl radicals, arylmethyl radicals or phenylnitrene (PhN:). All of the resulting fragment ions, except [M - PhN:](+.), could further undergo a reverse [2 + 3] cycloaddition. The [M - PhN:](+.) ions could further lose styrene derivatives and undergo a ring enlargement rearrangement. The molecular ions also show a tendency to eliminate a phenyl radical, and the [M - Ph](+) ions could eliminate styrene derivatives. The [M - R(1)CH = CH(2)](+.) ions could further lose NH(2) to yield stable tetracyclic 1,3-diphenyl-1,2,4-triazolo[4,3-d]phenanthridine ions, which could further lose benzonitrile, or undergo a reverse [2 + 3] cycloaddition. The molecular ions could also undergo a reverse [2 + 3] cycloaddition to produce N-phenylbenzonitrile imine ions and 2, 4-disubstituted 2,3-dihydro-1H-1,5-benzodiazepine ions, whose further fragmentations were also investigated.

  3. Propellant Containing 3, 6bis(1h-1,2,3,4-Tetrazol-5-Ylamino)-1,2,4,5- Tetrazine Or Salt Thereof

    DOEpatents

    Hiskey, Michael A.; Chavez, David E.; Naud, Darren

    2003-12-02

    The compound 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine and its salts are provided together with a propellant composition including an oxidizer, a binder and 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine or its salts.

  4. Exposure to 3,3',4,4',5-pentachlorobiphenyl (PCB 126) ...

    EPA Pesticide Factsheets

    Effects of exposure to coplanar polychlorinated biphenyls (PCBs) and other dioxin-like chemicals on developing vertebrates involve many organ systems, including the skeletal and cardiovascular systems. Apex predators, including those from the class Chondrichthyes (sharks, skates, and rays), accumulate high body burdens of PCBs through biomagnification of chemicals moving through food webs. There are no published reports of the effects of dioxin-like chemicals on the development of sharks, skates, or rays. A study was undertaken to assess developmental effects of 3, 3’, 4, 4’, 5 pentachlorobiphenyl (PCB 126) exposure in little skate, Leucoraja erinacea, a model for oviparous elasmobranchs. Skate embryos cultured outside of their egg cases were exposed to 0.02 - 20 ng/ml PCB 126 for 6 days and then grown in clean seawater for up to 29 days. Gas chromatography was used to measure PCB 126 in the exposures water and quantify its accumulation in the embryo. Digital still and video imaging was performed to assess growth, identify developmental abnormalities, and cardiovascular function. Embryos accumulated approximately 50% of PCB 126 exposure mass in the embryonic tissues and yolk sac. All embryos in the control and 0.02 ng/ml treatment survived; mortality rates were 14, 52, and 40% of embryos exposed to 0.2, 2.0, and 20.0 ng/ml, respectively. PCB 126 exposure induced yolk sac edema, deformities of the jaw, cranium, and fins, and cardiovascular system failure in

  5. 5,6-Dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxine-2-thione

    PubMed Central

    Wang, Guan-nan; Xiao, Xun-wen; Cai, Tongjiang; Huang, Qin

    2011-01-01

    The title mol­ecule, C5H4O2S3, consists of a planar [mean deviation = 0.020 (1) Å] 1,3-dithiole-2-thione unit with an ethyl­enedi­oxy group in the 4,5-positions. The dioxine ring is in a twist-chair conformation. PMID:21754789

  6. 5,6-Dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxine-2-thione.

    PubMed

    Wang, Guan-Nan; Xiao, Xun-Wen; Cai, Tongjiang; Huang, Qin

    2011-06-01

    The title mol-ecule, C(5)H(4)O(2)S(3), consists of a planar [mean deviation = 0.020 (1) Å] 1,3-dithiole-2-thione unit with an ethyl-enedi-oxy group in the 4,5-positions. The dioxine ring is in a twist-chair conformation.

  7. [Species differences in the in vitro metabolism of 2,4,5,2',3',4'-hexachlorobiphenyl].

    PubMed

    Koga, N; Kanamaru, T; Oishi, N; Kato, Y; Kimura, R; Haraguchi, K; Masuda, Y

    2001-05-01

    In vitro Metabolism of 2,4,5,2',3',4'-hexachlorobiphenyl (CB138) was studied using liver microsomes from rats, hamsters and guinea pigs. Guinea pig liver microsomes formed four metabolites named as M-1, M-2, M-3 and M-4 and these metabolites were all increased to about 4-5 fold of untreated microsomes by pretreatment of phenobarbital. Liver microsomes of rats and hamsters showed much less activity to metabolize CB138 than those of guinea pigs. Only phenobarbital-treated microsomes produced very small amounts of M-3 in rats and M-1, M-2 and M-3 in hamsters, but untreated and MC-treated microsomes did not. When mass spectra of the methylated derivatives of M-1, M-2, M-3 and M-4 were measured in GC/MS, the former two possess the molecular ion of 354 and the latter two had the molecular ion of 388. In addition, the mass fragmentation pattern indicated that M-1, M-2, M-3 and M-4 are 2-OH-4,5,2',3',4'-pentachlorobiphenyl, 5-OH-2,4,2',3',4'-pentachlorobiphenyl, 3-OH-CB138 and 2-OH-3,4,5,2',3',4'-hexachlorobiphenyl, respectively. Of four metabolites, the chemical structures of M-3 and M-4 were supported by the synthesized authentic compounds. From these results, it is suggested that the metabolism of CB138 in guinea pig liver proceeds mainly via 2,3-epoxide as an intermediate and a PB-inducible P450, CYP2B18, is the most important isozyme in CB138 metabolism.

  8. 0.4-3.5-micrometer Observations of 4179 Toutatis

    NASA Astrophysics Data System (ADS)

    Howell, E. S.; Britt, D. T.; Bell, J. F.; Binzel, R. P.; Lebofsky, L. A.

    1993-07-01

    We obtained nearly simultaneous observations of 4179 Toutatis over a 0.3-3.5 micrometer wavelength range on 4 January 1993 UT. Howell obtained a 1.2-2.5 micrometer spectrophotometry using the Multiple Mirror Telescope in Arizona. Britt and Bell obtained narrowband photometry in the 3-micrometer region as well as broadband JHK photometry from the Infrared Telescope Facility in Hawaii. Binzel measured the visible spectrum using a CCD spectrograph at the McGraw-Hill Observatory in Arizona. Using V photometry reported by Pravec in the Czech Republic on adjacent nights [1], we were able to combine all these spectral regions. The rotation period of this object is approximately 10 days, so the time differences between the measurements of different spectral regions are negligible. Tholen has classified 4179 Toutatis as an S-type asteroid based on visible photometry. We measure a pyroxene absorption band near 2 micrometers, present in most S-type asteroid spectra. Unfortunately, a gap in spectral coverage prevents us from determining the characteristics of the 1-micrometer absorption band accurately. The spectral slope as measured from 1.25 to 2.2 micrometers is 6-10%, which is modest compared to other S-type asteroids. The spectrum of this asteroid is similar to other near-Earth S-type asteroids that have been observed in the near-infrared wavelength region. On 4 January 1993, 4179 Toutatis was 0.182 AU from the Earth, and 1.158 AU from the Sun. At this solar distance, the thermal emission contributes substantially to the flux at 3 micrometers. The determination of thermal emission is complicated by the slow rotation rate and the irregular shape of this object that was revealed by radar observations [2]. Preliminary results suggest that no 3-micrometer absorption feature is present, indicating that this object is anhydrous. Using these spectral data, we will compare 4179 Toutatis to other S-type asteroids, both in the main belt and the near-Earth environment. References

  9. Polarized spectral properties of Tm 3+:K 5Bi(MoO 4) 4 crystal

    NASA Astrophysics Data System (ADS)

    Wu, Z. Q.; Tang, J. F.; Huang, J. H.; Gong, X. H.; Chen, Y. J.; Lin, Y. F.; Luo, Z. D.; Huang, Y. D.

    2011-11-01

    Trivalent thulium-doped K 5Bi(MoO 4) 4 single crystals were grown by the Czochralski method. Its polarized absorption and fluorescence spectra and fluorescence decay curves were recorded at room temperature. On the basis of the Judd-Ofelt theory, the spectral parameters of the Tm 3+:K 5Bi(MoO 4) 4 crystal were calculated. The cross relaxations between Tm 3+ ions were analyzed. The emission cross sections of the 3F 43H 6 transition were obtained by the Fuchtbauer-Ladenburg formula and then the gain cross sections around 1.9 μm were calculated. The peak emission cross section and width of emission band around 1.9 μm are comparable to those for Tm 3+:YAG and the tunable range is about 280 nm for the potential ˜1.9 μm laser operation via the 3F 43H 6 transition.

  10. Design, Synthesis and Anti-Tubercular Activity of Novel 1, 4-Dihydropyrine-3, 5-Dicarboxamide Containing 4(5)-Chloro-2-Ethyl- 5(4)-Imidazolyl Moiety

    PubMed Central

    Iman, Maryam; Davood, Asghar; Lotfinia, Mahboubeh; Dehqani, Golnoush; Sardari, Soroush; Azerang, Parisa; Amini, Mohsen

    2016-01-01

    Current researches have showed that N3, N5-diaryl-2, 6-dimethyl -1, 4-dihydropyrine-3, 5- dicarboxamide analogues demonstrate notable anti-tubercular activity. In this study, Hantzsch condensation was used to design and synthesize new analogues of dihydropyridine (DHP). Different diary carboxamides were inserted at positions 3 and 5 of the DHP ring. 4(5)-chloro-2-ethyl-5(4)-imidazolyl moiety was considered at position 4 of the DHP ring. The structures of prepared ligands were characterized using TLC followed by FT-IR, elemental analysis, Mass and proton NMR. Results of anti-tubercular activity have indicated all the prepared ligands 3a-f inhibit the mycobacterium tuberculosis growth and the most potent compounds were 3c (3,4-Cl) and 3b (4-Cl). The in-vitro obtained data are agreement with our computational predictions in terms of partial atomic charge of carbonyl moieties at the positions 3 and 5 of dihydropyridine ring and the logP of the molecules. PMID:28243275

  11. Michael Reaction of 3-aAryl-2,4-Dicarboethoxy-5-Hydroxy-5-Methylcyclohexanones

    PubMed Central

    El-Ablack, Fawzia Zakaria; Metwally, M. A.; Khalil, A. M.

    2015-01-01

    Summary The reaction of 3-aryl-2,4-dicarboethoxy-5-hydroxy-5-methylcyclohexanones 1with benzalacetone, dibenzalacetone, benzalacetophenone, and 4-benzal-1-phenyl-3-methyl pyrazolone has been investigated to give Michael compounds 2-5. hydrolysis of the dioxo derivative 4 afforded1,5-dicarbonyl derivative 6which On condensation with hydrazine and/or substituted hydrazine and hydroxylamine produced1,2-diazepine and 1,2-oxazepine derivatives 7,8 respectively. Reaction of β-Keto ester 1 with 1,3-diphenylacetone afforded 9. The structures of the hitherto unknown compounds have been confirmed by analytical and spectral data. The newly synthesized compounds have been screened to test their antimicrobial and antifungal activity. PMID:26689538

  12. Comparative receptor mapping of serotoninergic 5-HT3 and 5-HT4 binding sites*

    NASA Astrophysics Data System (ADS)

    López-Rodríguez, María L.; Morcillo, María José; Benhamú, Bellinda; Rosado, María Luisa

    1997-11-01

    The clinical use of currently available drugs acting at the5-HT4 receptor has been hampered by their lack of selectivityover 5-HT3 binding sites. For this reason, there is considerableinterest in the medicinal chemistry of these serotonin receptor subtypes, andsignificant effort has been made towards the discovery of potent and selectiveligands. Computer-aided conformational analysis was used to characterizeserotoninergic 5-HT3 and 5-HT4 receptorrecognition. On the basis of the generally accepted model of the5-HT3 antagonist pharmacophore, we have performed a receptormapping of this receptor binding site, following the active analog approach(AAA) defined by Marshall. The receptor excluded volume was calculated as theunion of the van der Waals density maps of nine active ligands(pKi ≥ 8.9), superimposed in pharmacophoric conformations.Six inactive analogs (pKi < 7.0) were subsequently used todefine the essential volume, which in its turn can be used to define theregions of steric intolerance of the 5-HT3 receptor. Five activeligands (pKi ≥ 9.3) at 5-HT4 receptors wereused to construct an antagonist pharmacophore for this receptor, and todetermine its excluded volume by superimposition of pharmacophoricconformations. The volume defined by the superimposition of five inactive5-HT4 receptor analogs that possess the pharmacophoric elements(pKi ≤ 6.6) did not exceed the excluded volume calculated forthis receptor. In this case, the inactivity may be due to the lack of positiveinteraction of the amino moiety with a hypothetical hydrophobic pocket, whichwould interact with the voluminous substituents of the basic nitrogen ofactive ligands. The difference between the excluded volumes of both receptorshas confirmed that the main difference is indeed in the basic moiety. Thus,the 5-HT3 receptor can only accommodate small substituents inthe position of the nitrogen atom, whereas the 5-HT4 receptorrequires more voluminous groups. Also, the basic nitrogen is located at ca

  13. 40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 3,3â²,5,5â²-Tetra-methyl-bi-phenyl-4,4â²-diol. 721.1800 Section 721.1800 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical...

  14. 40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 3,3â²,5,5â²-Tetra-methyl-bi-phenyl-4,4â²-diol. 721.1800 Section 721.1800 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical...

  15. 40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 3,3â²,5,5â²-Tetra-methyl-bi-phenyl-4,4â²-diol. 721.1800 Section 721.1800 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical...

  16. 40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 3,3â²,5,5â²-Tetra-methyl-bi-phenyl-4,4â²-diol. 721.1800 Section 721.1800 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical...

  17. 40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 3,3â²,5,5â²-Tetra-methyl-bi-phenyl-4,4â²-diol. 721.1800 Section 721.1800 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical...

  18. Aminobenzoic acid diuretics. 7. 3-Substituted 4-phenyl-, 4-arylcarbonyl-, and 4-arylmethyl-5-sulfamoylbenzoic acids and related compounds.

    PubMed

    Nielsen, O B; Bruun, H; Bretting, C; Feit, P W

    1975-01-01

    Various 4-substituted 3-alkylamino-, 3-alkoxy-, 3-alkylthio-, and 3-alkyl-5-sulfamoylbenzoic acids related to known aminobenzoic acid diuretics were synthesized and screened for their diuretic properties in dogs. The tabulated results from a 3-hr test period revealed that generally the diuretic profile and potency could be retained when 3-alkoxy, 3-alkylthio, and 3-phenethyl were substituted for the 3-alkylamino moiety. The high potency of several 3-alkoxy-, 3-alkylthio-, and 3-phenethyl-4-benzoyl-5-sulfamoylbenzoic acids confirmed previous suggestions that the apparent diuretic effect of 4- and 5-alkylamino-6-carboxy-3-phenyl-1,2-benzisothiazole 1,1-dioxides originates from the corresponding 4-benzoyl-5-sulfamoylbenzoic acid derivatives due to an existing equilibrium in plasma. 4-Benzoyl-5-sulfamoyl-3-(3-thenyloxy) benzoic acid (118) is among the most potent benzoic acid diuretics hitherto synthesized and shows significant diuretic activity in dogs at 1 mug/kg. The results obtained with different 3-substituted 4-phenyl-5-sulfamoylbenzoic acids supported the earlier concept regarding the steric influence of the 4-substituent on the diuretic potency of sulfamoylbenzoic acid diuretics.

  19. Energetic Materials Based on 5,5'-Diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole.

    PubMed

    Klapötke, Thomas M; Leroux, Marcel; Schmid, Philipp C; Stierstorfer, Jörg

    2016-03-18

    A simple and straightforward synthesis of 5,5'-diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole by the selective nitration of 4,4',5,5'-tetraamino-3,3'-bi-1,2,4-triazole is presented. The interaction of the amino and nitramino groups improves the energetic properties of this functionalized bitriazole. For a deeper investigation of these properties, various nitrogen-rich derivatives were synthesized. The new compounds were investigated and characterized by spectroscopy ((1)H and (13)C NMR, IR, Raman), elemental analysis, mass spectrometry, differential thermal analysis (DTA), X-ray analysis, and impact and friction sensitivities (IS, FS). X-ray analyses were performed and deliver insight into structural characteristics with which the stability of the compounds can be explained. The standard enthalpies of formation were calculated for all compounds at the CBS-4M level of theory, revealing highly positive heats of formation. The energetic performance of the new molecules was predicted with the EXPLO5 V6.02 computer. A small-scale shock reactivity test (SSRT) and a toxicity test gave a first impression of the performance and toxicity of selective compounds.

  20. (Z)-5-(3,4,5-Tri-meth-oxy-styr-yl)-2,3-di-hydro-thieno[3,4-b][1,4]dioxine.

    PubMed

    Liu, Yu-Tao; Chu, Gang

    2014-04-01

    In the title compound, C17H18O5S, an analogue of the potent anti-cancer agent combretastatin A-4, the alkene C=C bond has a cis conformation and the C-C=C-C torsion angle is 9.0 (3)°. The dihedral angle between the benzene and thio-phene rings is 54.07 (4)°. The dioxene ring adopts a half-chair conformation, with the C atoms of the methyl-ene groups displaced by -0.325 (2) and 0.341 (3) Å from the plane of the other atoms. The C atoms of the two meta-meth-oxy groups are close to being coplanar with their attached benzene ring [displacements = -0.025 (2) and -0.196 (2) Å], whereas the C atom of the para-meth-oxy group is significantly displaced [by -1.107 (2) Å]. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into [0-11] chains, which feature two different types of R 2 (2)(6) loops.

  1. Preparation of 3,3'-azobis(6-amino-1,2,4,5-tetrazine)

    DOEpatents

    Hiskey, Michael A.; Chavez, David E.; Naud, Darren

    2002-01-01

    The compound of the structure ##STR1## where a, b, c, d and e are 0 or 1 and a+b+c+d+e is from 0 to 5 is disclosed together with the species 3,3'-azobis(6-amino-1,2,4,5-tetrazine) and a process of preparing such compounds.

  2. Synthesis of isomeric isothiazolo[4',3':4,5]- and isothiazolo[4',5':4,5]thieno[3,2-b]pyrano[2,3-d]pyridines by combination of domino reactions.

    PubMed

    Shestopalov, Anatoliy M; Larionova, Natalia A; Fedorov, Alexander E; Rodinovskaya, Lyudmila A; Mortikov, Valery Yu; Zubarev, Andrey A; Bushmarinov, Ivan S

    2013-10-14

    Isothiazolothienopyridines have been prepared by a domino reaction (the SN2 reaction → the Thorpe-Ziegler reaction → the Thorpe-Guareschi reaction type) from disodium 4-cyanoisothiazole-3,5-dithiolate. By changing the order of addition of the alkylation reagents in the reaction with disodium 4-cyanoisothiazole-3,5-dithiolate both possible isomers of the isothiazolothienopyridines are synthesized. These isomers were further used in three-component domino reaction (the Knoevenagel reaction → the Michael reaction → the hetero-Thorpe-Ziegler reaction type) to obtain wide range of isomeric isothiazolothienopyranopyridines.

  3. Synthesis and antitubercular activity of novel 4-substituted imidazolyl-2,6-dimethyl-N3,N5-bisaryl-1,4-dihydropyridine-3,5-dicarboxamides.

    PubMed

    Fassihi, Afshin; Azadpour, Zahra; Delbari, Neda; Saghaie, Lotfollah; Memarian, Hamid R; Sabet, Razieh; Alborzi, Abdolvahab; Miri, Ramin; Pourabbas, Bahman; Mardaneh, Jalal; Mousavi, Pegah; Moeinifard, Behzad; Sadeghi-Aliabadi, Hojjat

    2009-08-01

    A series of 4-substituted imidazolyl-2,6-dimethyl-N(3),N(5)-bisaryl-1,4-dihydropyridine-3,5-dicarboxamides were prepared. They were screened as antitubercular agents against Mycobacterium tuberculosis H(37)Rv. Minimum inhibitory concentrations (MICs) were determined using agar proportion method. Compound 3i with 1-benzyl-2-methylthio-1H-imidazole-5-yl substituent at C-4 position and 4'-chloromophenyl group at C-3 and C-5 positions of the 1,4-dihydropyridine ring was the most potent one among the tested compounds. It was as potent as rifampicin against M. tuberculosis H(37)RV. Compound 3l also was an active antitubercular agent with the same substituent as compound 3i at the C-4 position and 3'-pyridyl group at C-3 and C-5 positions of the 1,4-dihydropyridine ring.

  4. Near Infrared Luminescence Properties of Mn(5+): Ca5(PO4)3F

    NASA Technical Reports Server (NTRS)

    Davis, Valetta R.; Hoemmerich, Uwe; Loutts, George B.

    1997-01-01

    We report a spectroscopic investigation of Mn(5+) doped Ca5(PO4)(sub 3)F or FAP. Mn(5+) doped crystals have recently attracted world wide attention for potential solid-state laser applications. Following optical excitation of Mn: FAP with the 600 nm output of a Nd: YAG OPO laser system, we observed a strong near infrared luminescence centered at around 1150 nm. The room temperature luminescence decay time was measured to be approximately 635 microseconds. We attribute the infrared luminescence to the(1)E yields (3)A2 transition of tetrahedrally coordinated Mn5+ ions located in a strong crystal field environment. Absorption, luminescence and lifetime data of Mn: FAP will be presented and discussed.

  5. Phosphodiesterase 5 inhibitors prevent 3,4-methylenedioxymethamphetamine-induced 5-HT deficits in the rat.

    PubMed

    Puerta, Elena; Hervias, Isabel; Goñi-Allo, Beatriz; Lasheras, Berta; Jordan, Joaquin; Aguirre, Norberto

    2009-02-01

    Phosphodiesterase 5 (PDE5) inhibitors are often used in combination with club drugs such as 3,4-methylenedioxymethamphetamine (MDMA or ecstasy). We investigated the consequences of such combination in the serotonergic system of the rat. Oral administration of sildenafil citrate (1.5 or 8 mg/kg) increased brain cGMP levels and protected in a dose-dependent manner against 5-hydroxytryptamine depletions caused by MDMA (3 x 5 mg/kg, i.p., every 2 h) in the striatum, frontal cortex and hippocampus without altering the acute hyperthermic response to MDMA. Intrastriatal administration of the protein kinase G (PKG) inhibitor, KT5823 [(9S, 10R, 12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)], suppressed sildenafil-mediated protection. By contrast, the cell permeable cGMP analogue, 8-bromoguanosine cyclic 3',5'-monophosphate, mimicked sildenafil effects further suggesting the involvement of the PKG pathway in mediating sildenafil protection. Because mitochondrial ATP-sensitive K(+) channels are a target for PKG, we next administered the specific mitochondrial ATP-sensitive K(+) channel blocker, 5-hydroxydecanoic acid, 30 min before sildenafil. 5-hydroxydecanoic acid completely reversed the protection afforded by sildenafil, thereby implicating the involvement of mitochondrial ATP-sensitive K(+) channels. Sildenafil also increased Akt phosphorylation, and so the possible involvement of the Akt/endothelial nitric oxide synthase (eNOS)/sGC signalling pathway was analysed. Neither the phosphatidylinositol 3-kinase inhibitor, wortmannin, nor the selective eNOS inhibitor, L-N5-(1-iminoethyl)-L-ornithine dihydrochloride, reversed the protection afforded by sildenafil, suggesting that Akt/eNOS/sGC cascade does not participate in the protective mechanisms. Our data also show that the protective effect of sildenafil can be extended to vardenafil, another PDE5

  6. Dense Energetic Compounds of C, H, N, and O Atoms. III. 5-(4-Nitro-(1,2, 5)oxadiazolyl)-5H-(1,2,3)triazolo(4,5-c)(1,2,5)oxadiazole

    DTIC Science & Technology

    1993-07-21

    1,2,5)oxadiazolyl]-5H- [1,2,3]triazolo[4,5-cI[ 1,2,5] oxadiazole by A. Gunasekaran and J. H. Boyer Published in Heteroatom Chem., 1993, accepted...Nitro-(1,2,5)oxadiazolyl]-5H- [1,2,3] triazolo[4,5-c] [1,2,5] oxadiazole Ananthakrishnan Gunasekaran and Joseph H. Boyer* Department of Chemistry...diaminoazofurazan 7 by treat- ment with sodium azide and underwent thermolysis to 5-[4-azido-(1,2,5)oxadiazolyl]-5H- [1,2,3]triazolo[4,5-c](1,2,5] oxadiazole 5. The

  7. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    NASA Astrophysics Data System (ADS)

    Gautam, P.; Gautam, D.; Chaudhary, R. P.

    2013-12-01

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide ( III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide ( II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. Z = 2; III crystallizes in the monoclinic system, sp. gr. P21/ c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. 1H and 13C NMR of III has been calculated and correlated with experimental results.

  8. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    SciTech Connect

    Gautam, P.; Gautam, D.; Chaudhary, R. P.

    2013-12-15

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.

  9. Molecular Mechanisms of 2, 3′, 4, 4′, 5-Pentachlorobiphenyl-Induced Thyroid Dysfunction in FRTL-5 Cells

    PubMed Central

    Guo, Hongwei; Li, Wen; Tang, Jinmei; Xu, Bojin; Sun, Minne; Ding, Guoxian; Jiang, Lin; Cui, Dai; Zheng, Xuqin; Duan, Yu

    2015-01-01

    Polychlorinated biphenyls (PCBs) can severely interfere with multiple animals and human systems. To explore the molecular mechanisms underlying 2, 3′, 4, 4′, 5- pentachlorobiphenyl (PCB118)-induced thyroid dysfunction, Fischer rat thyroid cell line-5(FRTL-5) cells were treated with either different concentrations of PCB118 or dimethyl sulfoxide (DMSO). The effects of PCB118 on FRTL-5 cells viability and apoptosis were assessed by using a Cell Counting Kit-8 assay and apoptosis assays, respectively. Quantitative real-time polymerase chain reaction was used to quantify protein kinase B (Akt), Forkhead box protein O3a (FoxO3a), and sodium/iodide symporter (NIS) mRNA expression levels. Western blotting was used to detect Akt, phospho-Akt (p-Akt), FoxO3a, phospho-FoxO3a (p-FoxO3a), and NIS protein levels. Luciferase reporter gene technology was used to detect the transcriptional activities of FoxO3a and NIS promoters. The effects of the constitutively active Akt (CA-Akt) and dominant-negative Akt (DN-Akt) plasmids on p-Akt, p-FoxO3a, and NIS levels were examined in PCB118-treated FRTL-5 cells. The effects of FoxO3a siRNA on FoxO3a, p-FoxO3a, and NIS protein levels were examined in the PCB118-treated FRTL-5 cells. The effects of pcDNA3 (plsmid vectors designed for high-level stable and transient expression in mammalian host)-FoxO3a on NIS promoter activity were examined in the PCB118-treated FRTL-5 cells. Our results indicated that relatively higher PCB118 concentrations can inhibit cell viability in a concentration- and time-dependent manner. Akt, p-Akt, and p-FoxO3a protein or mRNA levels increased significantly in PCB118-treated groups and NIS protein and mRNA levels decreased considerably compared with the control groups. FoxO3a promoter activity increased significantly, whereas NIS promoter activity decreased. These effects on p-FoxO3a and NIS could be decreased by the DN-Akt plasmid, enhanced by the CA-Akt plasmid, and blocked by FoxO3a siRNA. The overexpressed

  10. Crystal structure of 4,5-bis-(3,4,5-tri-meth-oxy-phen-yl)-2H-1,2,3-triazole methanol monosolvate.

    PubMed

    Madadi, Nikhil Reddy; Penthala, Narsimha Reddy; Bommagani, Shobanbabu; Parkin, Sean; Crooks, Peter A

    2014-10-01

    The title compound, C20H23N3O6·CH3OH, was synthesized by [3 + 2] cyclo-addition of (Z)-2,3-bis-(3,4,5-tri-meth-oxy-phen-yl)acrylo-nitrile with sodium azide and ammonium chloride in DMF/water. The central nitro-gen of the triazole ring is protonated. The dihedral angles between the triazole ring and the 3,4,5-tri-meth-oxy-phenyl ring planes are 34.31 (4) and 45.03 (5)°, while that between the 3,4,5-tri-meth-oxy-phenyl rings is 51.87 (5)°. In the crystal, the mol-ecules, along with two methanol solvent mol-ecules are linked into an R (4) 4(10) centrosymmetric dimer by N-H⋯O and O-H⋯N hydrogen bonds.

  11. New 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepines: synthesis and computational study.

    PubMed

    Kosychova, Lidija; Karalius, Antanas; Staniulytė, Zita; Sirutkaitis, Romualdas Aleksas; Palaima, Algirdas; Laurynėnas, Audrius; Anusevičius, Žilvinas

    2015-03-26

    Triazole derivatives constitute an important group of heterocyclic compounds have have been the subject of extensive study in the recent past. These compounds have shown a wide range of biological and pharmacological activities. In this work, new fused tricyclic 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]-benzodiazepines have been synthesized by the thermal cyclization of N'-(2,3-dihydro-1H-1,5-benzodiazepin-4-yl)-3-nitrobenzohydrazides. After screening ethanol, toluene and 1-butanol as solvents, butanol-1 was found to be the best choice for the cyclization reaction in order to obtain the highest yields of tricyclic derivatives. The chemical structures of the synthesized compounds were elucidated by the analysis of their IR, 1H- and 13C-NMR spectral data. For tentative rationalization of the reaction processes, the global and local reactivity indices of certain compounds, taking part in the reaction pathway, were assessed by means of quantum mechanical calculations using the conceptual density functional theory (DFT) approach. This work could be useful for the synthesis of new heterocyclic compounds bearing a fused triazole ring.

  12. Dielectric characteristics of LiCo 3/5Cu 2/5VO 4 ceramics

    NASA Astrophysics Data System (ADS)

    Ram, Moti

    2010-08-01

    The LiCo 3/5Cu 2/5VO 4 ceramics was produced by the solution-based chemical method and its dielectric and electrical modulus properties were investigated using complex impedance spectroscopy. Frequency dependence of dielectric constant ( εr) at some selected temperatures shows low-frequency dispersion. Temperature dependence of εr at 1, 100, 200, 500 kHz and 1 MHz exhibits same value of transition temperature ( Tc=300 °C) with ( εr) max. ∼5147, 396, 270, 162 and 111, respectively. Complex electrical modulus study describes the presence of non- Debye type conductivity relaxation in the material.

  13. (+/-)-4-Aryl-4,5-dihydro-3H-1,3-benzodiazepines. 2. Nuclear-substituted analogues of (+/-)-4,5-dihydro-2,3-dimethyl-4-phenyl-3H-1,3-benzodiazepine and (+/-)-4,5-dihydro-2-ethyl-3-methyl-4-phenyl-3H-1,3-benzodiazepine as potential antidepressant agents.

    PubMed

    Martin, L L; Setescak, L L; Worm, M; Crichlow, C A; Geyer, H M; Wilker, J C

    1982-04-01

    Antidepressant-like activity, as evidenced by marked inhibition of tetrabenazine-induced ptosis, was previously reported for (+/-)-4,5-dihydro-4-phenyl-3H-1,3-benzodiazepine derivatives. Since optimal antitetrabenazine activity was associated with (+/-)-4,5-dihydro-2,3-dimethyl-4-phenyl-3H-1,3-benzodiazepine (9k, HRP 543) and the 2-ethyl-3-methyl analogue (10k), the synthesis and evaluation of nuclear-substituted derivatives of these two compounds was also investigated. The initial synthesis involved Friedel-Crafts acylation of substituted benzenes with 2-nitrophenylacetyl chloride to afford 1-aryl-2-(2-nitrophenyl)ethanones 2, which were converted in five steps to (+/-)-alpha-aryl-N-methyl-2-nitrobenzeneethanamines 7. Greater flexibility with respect to the introduction of nuclear substituents was achieved by conversion of 2-nitrotoluene derivatives to 2 via acylation of intermediate beta-(dimethylamino)-2-nitrostyrenes with various aroyl chlorides and hydrolysis. Reductive amination of 2 with methylamine and sodium cyanoborohydride afforded 7 directly and significantly reduced the number of synthetic steps. Reduction of 7a-j to diamines 8a-j and cyclization with appropriate ortho esters gave nuclear-substituted analogues of 9k and 10k. Marked antitetrabenazine activity was associated with many of these compounds. Significant enhancement of activity with respect to the unsubstituted analogues 9k and 10k was not observed, with the exception of 9c which appeared to be slightly more potent than 9k.

  14. Valence tautomerism of new pyrazolo[4,3-e]tetrazole[4,5-b][1,2,4]triazines

    NASA Astrophysics Data System (ADS)

    Mojzych, Mariusz; Karczmarzyk, Zbigniew; Wysocki, Waldemar; Urbańczyk-Lipkowska, Zofia; Żaczek, Natalia

    2014-06-01

    New pyrazolo[4,3-e]tetrazolo[4,5-b][1,2,4]triazines 5 and 6 were prepared as new biological active compounds with potential anticancer activity referring to our previous study. The 1H NMR spectra reveal tautomeric equilibrium azido and tricyclic forms of these compounds in solution. The molecular and crystal structures of 5 and 6 were determined by the X-ray analysis. The X-ray investigations show that in the crystalline state the compounds 5 and 6 exist as the linear tricyclic pyrazolo[4,3-e]tetrazolo[4,5-b][1,2,4]triazine tautomeric form. The analysis of the intra- and intermolecular interactions indicates the weak C-H⋯N hydrogen bonds and π⋯π interactions in crystal of 6 and van der Waals forces only in crystal of 5 as the non-covalent interactions influencing the molecular packing. The theoretical calculations at the ab initio DFT/B3LYP/6-311++G(d,p) level showed the azido form (3 and 4) as one existing in the gaseous phase and the coexistence of the tricyclic linear (5 and 6) and azido tautomeric forms in solution, wherein the contribution of the linear form compared to the azido form changes with polarity of the solvent.

  15. Specificity of the hepatitis C virus NS3 serine protease: effects of substitutions at the 3/4A, 4A/4B, 4B/5A, and 5A/5B cleavage sites on polyprotein processing.

    PubMed Central

    Kolykhalov, A A; Agapov, E V; Rice, C M

    1994-01-01

    Cleavage at four sites (3/4A, 4A/4B, 4B/5A, and 5A/5B) in the hepatitis C virus polyprotein requires a viral serine protease activity residing in the N-terminal one-third of the NS3 protein. Sequence comparison of the residues flanking these cleavage sites reveals conserved features including an acidic residue (Asp or Glu) at the P6 position, a Cys or Thr residue at the P1 position, and a Ser or Ala residue at the P1' position. In this study, we used site-directed mutagenesis to assess the importance of these and other residues for NS3 protease-dependent cleavages. Substitutions at the P7 to P2' positions of the 4A/4B site had varied effects on cleavage efficiency. Only Arg at the P1 position or Pro at P1' substantially blocked processing at this site. Leu was tolerated at the P1 position, whereas five other substitutions allowed various degrees of cleavage. Substitutions with positively charged or other hydrophilic residues at the P7, P3, P2, and P2' positions did not reduce cleavage efficiency. Five substitutions examined at the P6 position allowed complete cleavage, demonstrating that an acidic residue at this position is not essential. Parallel results were obtained with substrates containing an active NS3 protease domain in cis or when the protease domain was supplied in trans. Selected substitutions blocking or inhibiting cleavage at the 4A/4B site were also examined at the 3/4A, 4B/5A, and 5A/5B sites. For a given substitution, a site-dependent gradient in the degree of inhibition was observed, with a 3/4A site being least sensitive to mutagenesis, followed by the 4A/4B, 4B/5A, and 5A/5B sites. In most cases, mutations abolishing cleavage at one site did not affect processing at the other serine protease-dependent sites. However, mutations at the 3/4A site which inhibited cleavage also interfered with processing at the 4B/5A site. Finally, during the course of these studies an additional NS3 protease-dependent cleavage site has been identified in the NS4B

  16. A novel dilithiation approach to 3,4-dihydro-2H-1,3-benzothiazines, 3,4-Dihydro-2H-1,3-benzoxazines, and 2,3,4,5-tetrahydro-1,3-benzothiazepines.

    PubMed

    Katritzky, Alan R; Xu, Yong-Jiang; Jain, Ritu

    2002-11-15

    3,4-Dihydro-2H-1,3-benzothiazines 4, 3,4-dihydro-2H-1,3-benzoxazines 9, and 2,3,4,5-tetrahydro-1,3-benzothiazepines 6 were synthesized by directed ortho-lithiation of thiophenols and phenols and by side-chain lithiation of substituted thiophenols, respectively, in one-pot by reacting with N,N-bis[(benzotriazol-1-yl)methyl]amines 3 as 1,3-biselectrophile synthons.

  17. Optimization of the HPLC enantioseparation of 3,3'-dibromo-5,5'-disubstituted-4,4'-bipyridines using immobilized polysaccharide-based chiral stationary phases.

    PubMed

    Peluso, Paola; Mamane, Victor; Aubert, Emmanuel; Cossu, Sergio

    2013-09-01

    The HPLC enantioseparation of nine atropisomeric 3,3',5,5'-tetrasubstituted-4,4'-bipyridines was performed in normal and polar organic (PO) phase modes using two immobilized polysaccharide-based chiral columns, namely, Chiralpak IA and Chiralpak IC. The separation of all racemic analytes, the effect of the chiral selector, and mobile phase (MP) composition on enantioseparation and the enantiomer elution order (EEO) were studied. The beneficial effect of nonstandard solvents, such as tetrahydrofuran (THF), dichloromethane (DCM), and methyl t-butyl ether on enantioseparation was investigated. All selected 4,4'-bipyridines were successfully enantioseparated on Chiralpak IA under normal or PO MPs with separation factors from 1.14 to 1.70 and resolutions from 1.3 to 6.5. Two bipyridines were enantioseparated at the multimilligram level on Chiralpak IA. Differently, Chiralpak IC was less versatile toward the considered class of compounds and only five bipyridines out of nine could be efficiently separated. In particular, on these columns, the ternary mixture n-heptane/THF/DCM (90:5:5) as MP had a positive effect on enantioseparation. An interesting phenomenon of reversal of the EEO depending on the composition of the MP for the 3,3'-dibromo-5,5'-bis-(E)-phenylethenyl-4,4'-bipyridine along with an exceptional enantioseparation for the 3,3'-dibromo-5,5'-bis-ferrocenylethynyl-4,4'-bipyridine (α = 8.33, R(s) = 30.6) were observed on Chiralpak IC.

  18. Platelet activating factor antagonist design: structure of methyl trans-5-(3,4-dimethoxyphenyl)-2,3,4,5-tetrahydro-2-oxo-4- furancarboxylate.

    PubMed

    Peterson, J R; Smillie, T J; Rogers, R D

    1989-02-15

    C14H16O6, Mr = 280.28, monoclinic, P2(1)/c, a = 6.070 (2), b = 9.526 (5), c = 22.418 (5) A, beta = 94.32 (2) degrees, V = 1293 A3, Z = 4, Dx = 1.44 g cm-3, lambda(Mo K alpha) = 0.71073 A, mu = 0.71 cm-1, F(000) = 592, T = 293 K, final R = 0.043 for 1400 observed [F0 greater than or equal to 5 sigma(F0)] reflections. The observed structure confirms a trans stereorelationship for the two substituents and an envelope conformation for the lactone ring. There is no crystallographically imposed symmetry. An analysis of the closest contacts in the cell lattice reveals two types of intermolecular interactions for this compound.

  19. A Step in Between: [Sn3Bi3]5− and Its Structural Relationship to [Sn3Bi5]3− and [Sn4Bi4]4

    PubMed Central

    Friedrich, Ute

    2016-01-01

    Abstract Extraction of “RbSnBi” in liquid ammonia yielded the cluster anion [Sn3Bi5]3−, which could be crystallized in the compound [Rb@[2.2.2]crypt]3[Sn3Bi5]⋅8.87 NH3. This anion is found to be derived from the formerly reported [Sn4Bi4]4− by the formal substitution of one tin atom by bismuth. In contrast, the extraction of “RbSn2/Rb3Bi2” in liquid ammonia yielded the anion [Sn3Bi3]5− in the compound Rb6[Sn3Bi3][Sn4]1/4⋅6.75 NH3. The structural correlation of the two novel clusters indicates that [Sn3Bi3]5− might be an intermediate of the reaction pathway to [Sn3Bi5]3− and [Sn4Bi4]4−. Each cluster is investigated by means of the electron localization function and further characterization was performed by using ESI‐MS. PMID:27547638

  20. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt...-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt (PMN P-00-0803) is...-naphthalenedisulfonic acid, 5- ethyl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, sodium salt (1:3) (PMN......

  1. Teachers Teaching Teachers (T3)[TM]. Volume 5, Number 4

    ERIC Educational Resources Information Center

    Crow, Tracy, Ed.

    2009-01-01

    "Teachers Teaching Teachers" ("T3") focuses on coaches' roles in the professional development of teachers. Each issue also explores the challenges and rewards that teacher leaders encounter. This issue includes: (1) Weekend Wisdom: Stimulus Funds Boost Professional Learning and Add Saturday Option (Valerie von Frank); (2) Lessons from a Coach:…

  2. Teachers Teaching Teachers (T3)[TM]. Volume 4, Number 5

    ERIC Educational Resources Information Center

    von Frank, Valerie, Ed.

    2009-01-01

    "Teachers Teaching Teachers" ("T3") focuses on coaches' role in the professional development of teachers, exploring challenges and rewards that teacher leaders encounter. This issue includes: (1) Call to Action: Landmark Study on Professional Learning Calls to Teacher Leaders (Joellen Killion); (2) Tools: Hone Your Understanding of Effective…

  3. Endomembrane PtdIns(3,4,5)P3 activates the PI3K-Akt pathway.

    PubMed

    Jethwa, Nirmal; Chung, Gary H C; Lete, Marta G; Alonso, Alicia; Byrne, Richard D; Calleja, Véronique; Larijani, Banafshé

    2015-09-15

    PKB/Akt activation is a common step in tumour growth, proliferation and survival. Akt activation is understood to occur at the plasma membrane of cells in response to growth factor stimulation and local production of the phosphoinositide lipid phosphatidylinositol (3,4,5)-trisphosphate [PtdIns(3,4,5)P3] following phosphoinositide 3-kinase (PI3K) activation. The metabolism and turnover of phosphoinositides is complex--they act as signalling molecules as well as structural components of biological membranes. The localisation and significance of internal pools of PtdIns(3,4,5)P3 has long been speculated upon. By using transfected and recombinant protein probes for PtdIns(3,4,5)P3, we show that PtdIns(3,4,5)P3 is enriched in the nuclear envelope and early endosomes. By exploiting an inducible dimerisation device to recruit Akt to these compartments, we demonstrate that Akt can be locally activated in a PtdIns(3,4,5)P3-dependent manner and has the potential to phosphorylate compartmentally localised downstream substrates. This could be an important mechanism to regulate Akt isoform substrate specificity or influence the timing and duration of PI3K pathway signalling. Defects in phosphoinositide metabolism and localisation are known to contribute to cancer, suggesting that interactions at subcellular compartments might be worthwhile targets for therapeutic intervention.

  4. Poly[(μ(5)-5-carboxylatotetrahydrofuran-2,3,4-tricarboxylic acid)sodium].

    PubMed

    Xu, Jie; Chai, Wenxiang; Lin, Jian; Shi, Hongsheng; Shu, Kangying

    2009-10-23

    The search for the novel metal-organic frameworks (MOFs) materials using tetra-hydro-furan-2,3,4,5-tetra-carboxylic acid (THFTCA) as a versatile multi-carboxyl ligand, lead to the synthesis and the structure determination of the title compound, [Na(H(3)THFTCA)] or [Na(C(8)H(7)O(9))](n), which was obtained by a solution reaction at room temperature. The ligand is mono-deprotonated, coordinating five sodium ions through one furan oxygen atom and six carboxyl oxygen atoms. The sodium ion exhibits a distorted penta-gonal-bipyramidal NaO(7) geometry consisting of seven O atoms derived from five surrounding ligands. Two adjacent pentagonal bipyramids share an O-O edge, forming a dinuclear sodium cluster. Finally, these clusters are effectively linked by the carboxyl groups of THFTCA ligands, forming a firm metal organic framework and O-H⋯O hydrogen bonds contribute to the crystal packing.

  5. Crystal structure of 4,4',4''-(1,3,5-triazine-2,4,6-tri-yl)tripyridinium trichloride 2.5-hydrate.

    PubMed

    Ling, Bo-Kai; Feng, Xiao-Long; Li, Yang; Luan, Tian-Gang

    2015-11-01

    The asymmetric unit of the title compound, C18H15N6 (3+)·3Cl(-)·2.5H2O, contains two independent (1,3,5-triazine-2,4,6-tri-yl)tripyridinium cations. Both cations are approximately planar, the r.m.s. deviations of fitted non-H atoms being 0.045 and 0.051 Å. In the crystal, extensive O-H⋯Cl, O-H⋯O, N-H⋯Cl and N-H⋯O hydrogen bonds and weak C-H⋯Cl and C-H⋯O inter-actions link the organic cations, Cl(-) anions and water mol-ecules into a three-dimensional supra-molecular architecture. π-π stacking between the pyridine rings of adjacent cations is also observed, the centroid-to-centroid distance being 3.7578 (8) Å.

  6. Metabolism of 1,2,3,4-, 1,2,3,5-, and 1,2,4,5-tetrachlorobenzene in the squirrel monkey

    SciTech Connect

    Schwartz, H.; Chu, I.; Villeneuve, D.C.; Benoit, F.M.

    1987-01-01

    The metabolism of three tetrachlorobenzene isomers (TeCB) was investigated in the squirrel monkey. The animals were administered orally 6 single doses of /sup 14/C-labeled 1,2,3,4-, 1,2,4,5-, or 1,2,3,5-tetrachlorobenzene over a 3-wk period at levels ranging from 50 to 100 mg/kg body weight (b.w) and kept in individual metabolism cages to collect urine and feces for radioassay. Approximately 38% (1,2,3,4-TeCB), 36% (1,2,3,5-TeCB), and 18% (1,2,4,5-TeCB) of the doses were excreted respectively in the feces 48 h post administration. In monkeys dosed with 1,2,3,4-TeCB, unchanged compound accounted for 50% of the fecal radioactivity. Unchanged compound accounted for more than 50% of the fecal radioactivity found in the monkeys dosed with 1,2,3,5-TeCB. The fecal metabolites were identified in both groups. No metabolites were detected in the feces of monkeys dosed with 1,2,4,5-TeCB. While the fecal route represented the major route of excretion for 1,2,3,4-TeCB, the other two isomers were eliminated exclusively in the feces. The above data in the squirrel monkey are different from those obtained with the rat and the rabbit, and demonstrate the different metabolic pathways for the isomers.

  7. RELAP5-3D Developmental Assessment. Comparison of Version 4.3.4i on Linux and Windows

    SciTech Connect

    Bayless, Paul David

    2015-10-01

    Figures have been generated comparing the parameters used in the developmental assessment of the RELAP5-3D code, version 4.3i, compiled on Linux and Windows platforms. The figures, which are the same as those used in Volume III of the RELAP5-3D code manual, compare calculations using the semi-implicit solution scheme with available experiment data. These figures provide a quick, visual indication of how the code predictions differ between the Linux and Windows versions.

  8. Vibrational analysis of trans, Trans, trans-2,3,4,5-tetrachlorohexa-1,3,5-trienes

    NASA Astrophysics Data System (ADS)

    Szakacs, L.; Csakvari, B.; Panchenko, Yu. N.; Pentin, Yu. A.; Aroca, R.

    Infrared and Raman spectra of t, T, t-2,3,4,5-tetrachlorohexa-1,3,5-triene were measured in liquid and crystalline phases. It is suggested that the non-planar structure of this compound may be due to the 1-3 effect. In the liquid state a mixture of rotational isomers, of C2 and Ci symmetry, was confirmed by the freezing-out of some characteristic bands in the 1600 cm -1 region in the IR and Raman spectra of the t, T, t-compound. Normal coordinate analysis was carried out using force constant values from the force field previously determined for chloroderivatives of buta-1,3-diene. A complete assignment of observed frequencies is proposed.

  9. 5-HTR3 and 5-HTR4 located on the mitochondrial membrane and functionally regulated mitochondrial functions

    PubMed Central

    Wang, Qingyi; Zhang, Huiyuan; Xu, Hao; Guo, Dongqing; Shi, Hui; Li, Yuan; Zhang, Weiwei; Gu, Yuchun

    2016-01-01

    5-HT has been reported to possess significant effects on cardiac activities, but activation of 5-HTR on the cell membrane failed to illustrate the controversial cardiac reaction. Because 5-HT constantly comes across the cell membrane via 5-HT transporter (5-HTT) into the cytoplasm, whether 5-HTR is functional present on the cellular organelles is unknown. Here we show 5-HTR3 and 5-HTR4 were located in cardiac mitochondria, and regulated mitochondrial activities and cellular functions. Knock down 5-HTR3 and 5-HTR4 in neonatal cardiomyocytes resulted in significant increase of cell damage in response to hypoxia, and also led to alternation in heart beating. Activation of 5-HTR4 attenuated mitochondrial Ca2+ uptake under the both normoxic and hypoxic conditions, whereas 5-HTR3 augmented Ca2+ uptake only under hypoxia. 5-HTR3 and 5-HTR4 exerted the opposite effects on the mitochondrial respiration: 5-HTR3 increased RCR (respiration control ratio), but 5-HTR4 reduced RCR. Moreover, activation of 5-HTR3 and 5-HTR4 both significantly inhibited the opening of mPTP. Our results provided the first evidence that 5-HTR as a GPCR and an ion channel, functionally expressed in mitochondria and participated in the mitochondria function and regulation to maintain homeostasis of mitochondrial [Ca2+], ROS, and ATP generation efficiency in cardiomyocytes in response to stress and O2 tension. PMID:27874067

  10. An Efficient Synthesis of 5-Amido-3-Hydroxy-4-Pyrones as Inhibitors of Matrix Metalloproteinases

    PubMed Central

    Yan, Yi-Long; Cohen, Seth M.

    2008-01-01

    3-Hydroxy-4-pyrones are a class of important metal chelators with versatile medicinal applications. An efficient pathway for the preparation of new 5-amido-3-hydroxy-4-pyrone derivatives has been developed. The synthesized 5-amido-3-hydroxy-4-pyrones have been evaluated as inhibitors of matrix metalloproteinases. PMID:17521196

  11. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2,7-Naphthalenedisulfonic acid,...

  12. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2,7-Naphthalenedisulfonic acid,...

  13. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2,7-Naphthalenedisulfonic acid,...

  14. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2,7-Naphthalenedisulfonic acid,...

  15. X-ray studies of 2-amino-5-oxo-4-propyl-4,5-dihydropyrano[3,2- c]chromene-3-carbonitrile

    NASA Astrophysics Data System (ADS)

    Sharma, S.; Banerjee, B.; Brahmachari, G.; Kant, R.; Gupta, V. K.

    2015-11-01

    The carbonitrile compound, 2-amino-5-oxo-4-propyl-4,5-dihydropyrano[3,2- c]chromene-3-carbonitrile was synthesized, in 83% yield, by one-pot multicomponent reaction of butyraldehyde, malononitrile and 4-hydroxycoumarin using 10 mol% urea as an organo-catalyst at room temperature, and its crystal structure was determined by X-ray diffraction technique. The crystals are triclinic, a = 7.7379(5), b = 8.7520(6), c = 11.6589(5) Å, α = 96.668(4)°, β = 100.033(4)°, γ = 112.547(6)°, Z = 2, sp. gr. P. Both pyran rings in the molecule adopt a boat conformation. The crystal structure is stabilized by N-H···O and N-H···N hydrogen bonds.

  16. Synthesis and pharmacological investigation of 2-(4-dimethylaminophenyl)-3,5-disubstituted thiazolidin-4-ones as anticonvulsants.

    PubMed

    Senthilraja, Manavalan; Alagarsamy, Veerachamy

    2012-10-01

    A new series of 2-(4-dimethylaminophenyl)-3-substituted thiazolidin-4-one-5-yl-acetyl acetamides/benzamides were synthesized by the nucleophilic substitution of 3-substituted-2-(4-dimethylaminophenyl)-thiazolidin-4-one-5-yl-acetylchloride with acetamide and benzamide. The starting material 3-substituted-2-(4-dimethylaminophenyl)-thiazolidin-4-one-5-yl-acetylchloride was synthesized from 3-substituted-2-(4-dimethylaminophenyl)-thiazolidin-4-one-5-yl-acetic acid, which in turn was prepared by one-pot reaction of amino component, p-dimethylamino benzaldehyde and mercapto succinic acid. The title compounds were investigated for their anticonvulsant activities; among the test compounds, compound 2-(4-dimethylaminophenyl)-3-phenylamino-thiazolidine-4-one-5-yl-acetylbenzamide (14) emerged as the most active compound of the series and as moderately more potent than the reference standard diazepam.

  17. Outcomes of the 5-4-3-2-1 Go Childhood Obesity Community Trial

    ERIC Educational Resources Information Center

    Evans, W. Douglas; Christoffel, Katherine K.; Necheles, Jonathan; Becker, Adam B.; Snider, Jeremy

    2011-01-01

    Objectives: To determine effects of the "5-4-3-2-1 Go" community social marketing campaign on obesity risk factors. Methods: We randomly assigned 524 parents of 3- to 7-year-old children to receive "5-4-3-2-1 Go" counseling or not. We surveyed parents about "5-4-3-2-1 Go!" behaviors and perceptions of children's behaviors at baseline and one year…

  18. Crystal structure of 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4 H-chromene-3-carbonitrile hemihydrate

    NASA Astrophysics Data System (ADS)

    Sharma, N.; Banerjee, B.; Brahmachari, G.; Kant, R.; Gupta, V. K.

    2015-12-01

    The title compound, 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4 Hchromene-3-carbonitrile was synthesized by multicomponent reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure was determined by X-ray structure analysis. The crystals are monoclinic, sp. gr. C2/ c, a = 22.010(6), b = 11.0364(10), c = 17.147(4) Å, β = 130.37(4)°, Z = 8, R = 0.0433 for 2377 observed reflections.

  19. Toxicity of 3,3',4,4'- and 2,2',5,5'-tetrabromobiphenyl: correlation of activity with aryl hydrocarbon hydroxylase induction and lack of protection by antioxidants.

    PubMed

    Robertson, L W; Andres, J L; Safe, S H; Lovering, S L

    1983-01-01

    3,3',4,4'-Tetrabromobiphenyl is a minor component of commercial polybrominated biphenyl (PBB) mixture fireMaster BP-6 and is a potent inducer of aryl hydrocarbon hydroxylase (AHH). A single ip dose of 3,3',4,4'-tetrabromobiphenyl (150 mumol/kg) caused significant reduction in the growth rate in the immature male Wistar rat, as well as pale enlarged livers and marked reduction in thymus size. Under light microscopy, hepatocytes were enlarged and vacuolated. The vacuoles, which were most prominent in the midzonal region of the lobule, corresponded to fat droplets in oil-red-O-stained sections. The thymus, especially the cortex, was markedly depleted of lymphocytes. Neither the reduced growth, altered organ weights nor the histopathology was reversed for the duration of the study by the coadministration of the antioxidants butylated hydroxy anisole (BHA), butylated hydroxy toluene (BHT), or vitamin E. Vitamin E did, however counter the negative effect of 3,3',4,4'-tetrabromobiphenyl on growth during the first 5 d of the study. 2,2',5,5'-Tetrabromobiphenyl, also a minor component of fireMaster BP-6, is a weak phenobarbital-type inducer of cytochrome P-450. When administered at the same dose, 2,2',5,5'-tetrabromobiphenyl did not elicit any observed toxic effects. These data confirm the correlation between AHH induction and toxicity for these PBBs and suggest that 3,3',4,4'-tetrabromobiphenyl may significantly contribute to the toxicity of fireMaster BP-6. Although there is evidence that polychlorinated biphenyls, and perhaps 2,3,7,8-tetrachlorodibenzo-p-dioxin, exert certain toxic effects via a lipid peroxidation mechanism, the toxic changes measured during this study were not reversed by the administration of the antioxidants.

  20. 5-Stabilized phosphatidylinositol 3,4,5-trisphosphate analogues bind Grp1 PH, inhibit phosphoinositide phosphatases, and block neutrophil migration.

    PubMed

    Zhang, Honglu; He, Ju; Kutateladze, Tatiana G; Sakai, Takahiro; Sasaki, Takehiko; Markadieu, Nicolas; Erneux, Christophe; Prestwich, Glenn D

    2010-02-15

    Metabolically stabilized analogues of PtdIns(3,4,5)P3 have shown long-lived agonist activity for cellular events and selective inhibition of lipid phosphatase activity. We describe an efficient asymmetric synthesis of two 5-phosphatase-resistant analogues of PtdIns(3,4,5)P3, the 5-methylene phosphonate (MP) and 5-phosphorothioate (PT). Furthermore, we illustrate the biochemical and biological activities of five stabilized PtdIns(3,4,5)P3 analogues in four contexts. First, the relative binding affinities of the 3-MP, 3-PT, 5-MP, 5-PT, and 3,4,5-PT3 analogues to the Grp1 PH domain are shown, as determined by NMR spectroscopy. Second, the enzymology of the five analogues is explored, showing the relative efficiency of inhibition of SHIP1, SHIP2, and phosphatase and tensin homologue deleted on chromosome 10 (PTEN), as well as the greatly reduced ability of these phosphatases to process these analogues as substrates as compared to PtdIns(3,4,5)P3. Third, exogenously delivered analogues severely impair complement factor C5a-mediated polarization and migration of murine neutrophils. Finally, the new analogues show long-lived agonist activity in mimicking insulin action in sodium transport in A6 cells.

  1. The Phosphatidylinositol 3,4,5-trisphosphate (PI(3,4,5)P3) Binder Rasa3 Regulates Phosphoinositide 3-kinase (PI3K)-dependent Integrin αIIbβ3 Outside-in Signaling*

    PubMed Central

    Battram, Anthony M.; Durrant, Tom N.; Agbani, Ejaife O.; Heesom, Kate J.; Paul, David S.; Piatt, Raymond; Poole, Alastair W.; Cullen, Peter J.; Bergmeier, Wolfgang; Moore, Samantha F.; Hers, Ingeborg

    2017-01-01

    The class I PI3K family of lipid kinases plays an important role in integrin αIIbβ3 function, thereby supporting thrombus growth and consolidation. Here, we identify Ras/Rap1GAP Rasa3 (GAP1IP4BP) as a major phosphatidylinositol 3,4,5-trisphosphate-binding protein in human platelets and a key regulator of integrin αIIbβ3 outside-in signaling. We demonstrate that cytosolic Rasa3 translocates to the plasma membrane in a PI3K-dependent manner upon activation of human platelets. Expression of wild-type Rasa3 in integrin αIIbβ3-expressing CHO cells blocked Rap1 activity and integrin αIIbβ3-mediated spreading on fibrinogen. In contrast, Rap1GAP-deficient (P489V) and Ras/Rap1GAP-deficient (R371Q) Rasa3 had no effect. We furthermore show that two Rasa3 mutants (H794L and G125V), which are expressed in different mouse models of thrombocytopenia, lack both Ras and Rap1GAP activity and do not affect integrin αIIbβ3-mediated spreading of CHO cells on fibrinogen. Platelets from thrombocytopenic mice expressing GAP-deficient Rasa3 (H794L) show increased spreading on fibrinogen, which in contrast to wild-type platelets is insensitive to PI3K inhibitors. Together, these results support an important role for Rasa3 in PI3K-dependent integrin αIIbβ3-mediated outside-in signaling and cell spreading. PMID:27903653

  2. Synthesis and luminescence properties of a blue-emitting Sr3.5Y6.5O2(PO4)1.5SiO4(4.5) :Eu2+ phosphor.

    PubMed

    Xia, Zhiguo; Zhuang, Jiaqing

    2012-01-01

    A novel blue-emitting Sr3.5Y6.5O2(PO4)1.5SiO4(4.5) :Eu2+ phosphor was synthesized via a solid-state reaction. Powder X-ray diffraction (XRD) analysis demonstrated that the Sr3.5Y6.5O2(PO4)1.5(SiO4)4.5 host had a hexagonal crystal structure in the space group P6(3) /m and unit cell parameters a = 9.418 Å, c = 6.900 Å. The as-prepared phosphor showed a blue emission and all the main emission peaks were located at around 466 nm for different excitation wavelengths of 297, 333 and 391 nm. The temperature dependence of the photoluminescence property was investigated in the range 20-250 °C, and the emission intensity decreased to 71% of the initial value at room temperature on increasing the temperature to 150 °C. According to the classical theory of fluorescent thermal quenching, the activation energy (ΔE) for the thermal quenching luminescence of the as-prepared Sr3.45Y6.5O2(PO4)1.5(SiO4)4.5 :0.05Eu2+ phosphor was determined to be 0.20 eV.

  3. Refined Synthesis of 2,3,4,5-Tetrahydro-1,3,3-trimethyldipyrrin, a Deceptively Simple Precursor to Hydroporphyrins

    PubMed Central

    Ptaszek, Marcin; Bhaumik, Jayeeta; Kim, Han-Je; Taniguchi, Masahiko; Lindsey, Jonathan S.

    2008-01-01

    2,3,4,5-Tetrahydro-1,3,3-trimethyldipyrrin (1) is a crucial building block in the rational synthesis of chlorins and oxochlorins. The prior 5-step synthesis of 1 from pyrrole-2-carboxaldehyde (2) employed relatively simple and well-known reactions yet suffered from several drawbacks, including limited scale (≥ 0.5 g of 1 per run). A streamlined preparation of 1 has been developed that entails four steps: (i) nitro-aldol condensation of 2 and nitromethane under neat conditions to give 2-(2-nitrovinyl)pyrrole (3), (ii) reduction of 3 with NaBH4 to give 2-(2-nitroethyl)pyrrole (4), (iii) Michael addition of 4 with mesityl oxide under neat conditions or at high concentration to give γ-nitrohexanonepyrrole 5, and (iv) reductive cyclization of 5 with zinc/ammonium formate to give 1. Several multistep transformations have been established, including the direct conversion of 2 → 1. The advantages of the new procedures include (1) fewer steps, (2) avoidance of several problematic reagents, (3) diminished consumption of solvents and reagents, (4) lessened reliance on chromatography, and (5) scalability. The new procedures facilitate the preparation of 1 at the multigram scale. PMID:19132135

  4. Synthesis, structures, electrochemical studies and antioxidant activity of 5-aryl-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acids

    NASA Astrophysics Data System (ADS)

    Quiroga, Jairo; Romo, Pablo E.; Ortiz, Alejandro; Isaza, José Hipólito; Insuasty, Braulio; Abonia, Rodrigo; Nogueras, Manuel; Cobo, Justo

    2016-09-01

    The synthesis of 5-aryl-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acids 3 from the reaction of 6-aminopyrimidines 1 with arylidene derivatives of pyruvic acid 2 under microwave and ultrasound irradiation is described. The orientation of cyclization process was determined by NMR measurements. The methodology provides advantages such as high yields and friendly to the environment without the use of solvents. The antioxidant properties, DPPH free radical scavenging, ORAC, and anodic potential oxidation of the new pyridopyrimidines were studied.

  5. Synthesis and antifungal activity of natural product-based 6-alkyl-2 3 4 5-tetrahydropyridines

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Seven 6-alkyl-2,3,4,5-tetrahydropyridines (5a–5g) that mimic the natural products piperideines that were recently identified in the fire ant venom have been synthesized. Compounds 5c–5g with the C-6 alkyl chain lengths from C14 to C18 showed varying degrees of antifungal activities, with 5e (6-hexa...

  6. Synthesis, Antimitotic and Antivascular Activity of 1-(3′,4′,5′-Trimethoxybenzoyl)-3-arylamino-5-amino-1,2,4-triazoles

    PubMed Central

    Romagnoli, Romeo; Baraldi, Pier Giovanni; Salvador, Maria Kimatrai; Prencipe, Filippo; Bertolasi, Valerio; Cancellieri, Michela; Brancale, Andrea; Hamel, Ernest; Castagliuolo, Ignazio; Consolaro, Francesca; Porcú, Elena; Basso, Giuseppe; Viola, Giampietro

    2014-01-01

    A new class of compounds that incorporated the structural motif of the 1-(3′,4′,5′-trimethoxtbenzoyl)-3-arylamino-5-amino-1,2,4-triazole molecular skeleton was synthesized and evaluated for their antiproliferative activity in vitro, interactions with tubulin, and cell cycle effects. The most active agent, 3c, was evaluated for antitumor activity in vivo. Structure-activity relationships were elucidated with various substituents on the phenyl ring of the anilino moiety at the C-3 position of the 1,2,4-triazole ring. The best results for inhibition of cancer cell growth were obtained with the p-Me, m,p-diMe, and p-Et phenyl derivatives 3c, 3e, and 3f, respectively, and overall, these compounds were more or less as active as CA-4. Their vascular disrupting activity was evaluated in HUVEC cells, with compound 3c showing activity comparable with that of CA-4. Compound 3c almost eliminated the growth of syngeneic hepatocellular carcinoma in Balb/c mice, suggesting that 3c could be a new antimitotic agent with clinical potential. PMID:25025853

  7. Synthesis of [3 alpha-3H]7-dehydrocholesterol via stable tritiated 4-phenyl-1,2,4-triazoline-3,5-dione derivative.

    PubMed

    Batta, A K; Salen, G; Tint, G S; Honda, A; Shefer, S

    1997-11-01

    Synthesis of [3 alpha-3H]7-dehydrocholesterol is described via protection of the 5,7-diene system in 7-dehydrocholesterol as the Diels-Alder adduct with 4-phenyl-1,2,4-triazoline-3,5-dione followed by oxidation of the hydroxyl group to give the 3-oxo adduct. Reduction of the keto adduct with [3H]sodium borohydride produced the adduct of [3 alpha-3H]7-dehydrocholesterol from which the radiolabeled sterol was obtained via treatment with lithium aluminum hydride. The advantage of the method is that highly labeled [3 alpha-3H]7-dehydrocholesterol can be prepared. Further, unlike 7-dehydrocholesterol, its adduct with 4-phenyl-1,2,4-triazoline-3,5-dione is stable and can be stored. This allows the preparation of small batches of [3 alpha-3H]7-dehydrocholesterol for immediate use in biological experiments, and losses due to decomposition of excess radiolabeled 7-dehydrocholesterol are minimized.

  8. Rotational Spectrum and Large Amplitude Motions of 3,4-, 2,5- and 3,5-DIMETHYL-BENZALDEHYDE

    NASA Astrophysics Data System (ADS)

    Kleiner, I.; Tudorie, M.; Jahn, M.; Grabow, J.-U.; Goubet, M.

    2012-06-01

    The microwave spectra of the 3,4-, 2,5- and 3,5-Dimethyl-Benzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the COBRA-FTMW spectrometer in Hannover, with an instrumental uncertainty of 0.5 kHz for unblended lines. The experimental assignments and fits are supplemented by ab initio quantum chemical calculations,conformational energy landscape, and dipole moment components. The analysis of the spectra for the three isomers are in progress. The latest results, including spectroscopic constants and large amplitude motion parameters, will be presented. This investigation follows the study of the spectra of the 4-Methyl-Benzaldehyde molecule. The DMBA isomers belong to a similar series of molecules formally obtained by adding a second methyl group at the aromatic ring. These molecules serve as prototype systems for the development of the theoretical model of asymmetric top molecules having Cs symmetry while containing two inequivalent methyl tops (C3v), exhibiting different barrier heights and coupling terms to methyl internal rotation. Thus, the DMBA isomers represent benchmark species for testing the two-top internal rotors BELGI program written recently. Supported by the ANR-08-BLAN-0054 contract (France), the Deutsche Forschungsgemeinschaft, and the Land Niedersachsen (Germany). H. Saal, W. Caminati, I. Kleiner, A. R. Hight-Walker, J. T. Hougen, J.-U. Grabow, to be published. M. Tudorie, I. Kleiner, J. T. Hougen, S. Melandri, L. W. Sutikdja, W. Stahl, J. Mol. Spectrosc., 269 (2011), 211-225

  9. Why are [P(C6H5)4](+)N3- and [As(C6H5)4](+)N3- ionic salts and Sb(C6H5)4N3 and Bi(C6H5)4N3 covalent solids? A theoretical study provides an unexpected answer.

    PubMed

    Christe, Karl O; Haiges, Ralf; Boatz, Jerry A; Jenkins, H Donald Brooke; Garner, Edward B; Dixon, David A

    2011-04-18

    A recent crystallographic study has shown that, in the solid state, P(C(6)H(5))(4)N(3) and As(C(6)H(5))(4)N(3) have ionic [M(C(6)H(5))(4)](+)N(3)(-)-type structures, whereas Sb(C(6)H(5))(4)N(3) exists as a pentacoordinated covalent solid. Using the results from density functional theory, lattice energy (VBT) calculations, sublimation energy estimates, and Born-Fajans-Haber cycles, it is shown that the maximum coordination numbers of the central atom M, the lattice energies of the ionic solids, and the sublimation energies of the covalent solids have no or little influence on the nature of the solids. Unexpectedly, the main factor determining whether the covalent or ionic structures are energetically favored is the first ionization potential of [M(C(6)H(5))(4)]. The calculations show that at ambient temperature the ionic structure is favored for P(C(6)H(5))(4)N(3) and the covalent structures are favored for Sb(C(6)H(5))(4)N(3) and Bi(C(6)H(5))(4)N(3), while As(C(6)H(5))(4)N(3) presents a borderline case.

  10. 1,4-Dimethyl-3-phenyl-3H-pyrazolo[3,4-c]isoquinolin-5(4H)-one.

    PubMed

    Meneghetti, Fiorella; Bombieri, Gabriella; Maggio, Benedetta; Daidone, Giuseppe

    2008-04-16

    The title compound, C(18)H(15)N(3)O, is the product of the thermal decomposition of the diazo-nium salt derived from 2-amino-N-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide. It is characterized by a trans orientation of the methyl groups with respect to the tricyclic ring system. The mol-ecule has a nearly planar phenyl-pyrazolo[3,4-c]isoquinolin-5-one system, the largest deviation from the mean plane being 0.066 (2) Å for the O atom. The dihedral angle between the phenyl substituent and the heterotricycle is 67 (1)°. The packing is stabilized by C-H⋯N hydrogen-bond inter-actions, with the formation of mol-ecular chains along the c axis.

  11. 75 FR 23574 - Airworthiness Directives; CFM International, S.A. CFM56-5B1/P, -5B2/P, -5B3/P, -5B3/P1, -5B4/P...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-05-04

    ..., S.A. CFM56-5B1/P, - 5B2/P, -5B3/P, -5B3/P1, -5B4/P, -5B5/P, -5B6/P, -5B7/P, -5B8/P, -5B9/P, -5B1/2P...: The FAA is superseding an existing airworthiness directive (AD) for CFM International, S.A. CFM56-5B... 80296, December 31, 2008), with a proposed AD. The proposed AD applies to CFM International, S.A....

  12. The relative contributions of CYP3A4 and CYP3A5 to the metabolism of vinorelbine.

    PubMed

    Topletz, Ariel R; Dennison, Jennifer B; Barbuch, Robert J; Hadden, Chad E; Hall, Stephen D; Renbarger, Jamie L

    2013-09-01

    Vinorelbine is a semisynthetic vinca alkaloid used in the treatment of advanced breast and non-small cell lung cancers. Vincristine, a related vinca alkaloid, is 9-fold more efficiently metabolized by CYP3A5 than by CYP3A4 in vitro. This study quantified the relative contribution of CYP3A4 and CYP3A5 to the metabolism of vinorelbine in vitro using cDNA-expressed human cytochrome P450s (P450s) and human liver microsomes (HLMs). CYP3A4 and CYP3A5 were identified as the P450s capable of oxidizing vinorelbine using a panel of human enzymes and selective P450 inhibitors in HLMs. For CYP3A4 coexpressed with cytochrome b5 (CYP3A4+b5) and CYP3A5+b5, the Michaelis-Menten constants for vinorelbine were 2.6 and 3.6 μM, respectively, but the Vmax of 1.4 pmol/min/pmol was common to both enzymes. In HLMs, the intrinsic clearance of vinorelbine metabolism was highly correlated with CYP3A4 activity, and there was no significant difference in intrinsic clearance between CYP3A5 high and low expressers. When radiolabeled vinorelbine substrate was used, there were clear qualitative differences in metabolite formation fingerprints between CYP3A4+b5 and CYP3A5+b5 as determined by NMR and mass spectrometry analysis. One major metabolite (M2), a didehydro-vinorelbine, was present in both recombinant and microsomal systems but was more abundant in CYP3A4+b5 incubations. We conclude that despite the equivalent efficiency of recombinant CYP3A4 and CYP3A5 in vinorelbine metabolism the polymorphic expression of CYP3A5, as shown by the kinetics with HLMs, may have a minimal effect on systemic clearance of vinorelbine.

  13. 21 CFR 73.3122 - 4-[(2,4-dimethylphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 1 2013-04-01 2013-04-01 false 4- -2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one. 73.3122 Section 73.3122 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN... exceed the minimum reasonably required to accomplish the intended coloring effect. (2) Authorization...

  14. 21 CFR 73.3122 - 4-[(2,4-dimethylphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 1 2012-04-01 2012-04-01 false 4- -2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one. 73.3122 Section 73.3122 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN... exceed the minimum reasonably required to accomplish the intended coloring effect. (2) Authorization...

  15. Li0.5Al0.5Mg2(MoO4)3

    PubMed Central

    Ennajeh, Ines; Zid, Mohamed Faouzi; Driss, Ahmed

    2013-01-01

    The title compound, lithium/aluminium dimagnesium tetra­kis­[orthomolybdate(VI)], was prepared by a solid-state reaction route. The crystal structure is built up from MgO6 octa­hedra and MoO4 tetra­hedra sharing corners and edges, forming two types of chains running along [100]. These chains are linked into layers parallel to (010) and finally linked by MoO4 tetra­hedra into a three-dimensional framework structure with channels parallel to [001] in which lithium and aluminium cations equally occupy the same position within a distorted trigonal–bipyramidal coordination environment. The title structure is isotypic with LiMgIn(MoO4)3, with the In site becoming an Mg site and the fully occupied Li site a statistically occupied Li/Al site in the title structure. PMID:24426975

  16. Synthesis, characterization, and crystal structure of 2-amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2-c] pyran-3-carbonitrile

    SciTech Connect

    Sharma, S.; Banerjee, B.; Brahmachari, G.; Kant, Rajni; Gupta, V. K.

    2015-12-15

    2-Amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2-c] pyran-3-carbonitrile, C{sub 16}H{sub 12}N{sub 2}O{sub 3} is synthesized via one-pot multi-component reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure is determined by single-crystal X-ray diffraction technique The crystals are monoclinic, a = 10.7357(12), b = 8.7774(8), c = 15.0759(16) Å, β = 103.575(11)°, Z = 4, sp. gr. P2{sub 1}/n, R = 0.0551 for 1696 observed reflections. The crystal structure is stabilized by N–H···N, C–H···O, and C–H···π interactions.

  17. Synthesis, characterization, and crystal structure of 2-amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2- c]pyran-3-carbonitrile

    NASA Astrophysics Data System (ADS)

    Sharma, S.; Banerjee, B.; Brahmachari, G.; Kant, Rajni; Gupta, V. K.

    2015-12-01

    2-Amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2- c]pyran-3-carbonitrile, C16H12N2O3 is synthesized via one-pot multi-component reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure is determined by single-crystal X-ray diffraction technique The crystals are monoclinic, a = 10.7357(12), b = 8.7774(8), c = 15.0759(16) Å, β = 103.575(11)°, Z = 4, sp. gr. P21/ n, R = 0.0551 for 1696 observed reflections. The crystal structure is stabilized by N-H···N, C-H···O, and C-H···π interactions.

  18. (5Z)-4-bromo-5-(bromomethylene)-3-butyl-2(5H)-furanone reduces corrosion from Desulfotomaculum orientis.

    PubMed

    Ren, Dacheng; Wood, Thomas K

    2004-05-01

    (5Z)-4-bromo-5-(bromomethylene)-3-butyl-2(5H)-furanone (furanone) from the red marine alga Delisea pulchra was found previously to inhibit the growth, swarming and biofilm formation of Gram-positive bacteria (Ren et al., 2002, Lett Appl Microbiol 34: 293-299). In the present study, the Gram-positive sulphate-reducing bacterium (SRB), Desulfotomaculum orientis, was used to study the inhibition of mild steel corrosion due to the addition of furanone. The weight loss from batch coupon experiments incubated with 40 microg x ml(-1) furanone was reduced fivefold compared with samples that lacked furanone. Analysis of the metal surface with environmental scanning electron microscopy further confirmed the protection afforded by the addition of furanone. In agreement with the corrosion inhibition, most probable number (MPN) analysis showed that 20 and 40 microg x ml(-1) furanone inhibited 58% and 96% of the D. orientis growth respectively. Hence, furanone has the potential to inhibit microbial-induced corrosion related to Gram-positive bacteria.

  19. Synthesis of 3-Methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-One: How to Avoid O-Acylation

    ERIC Educational Resources Information Center

    Kurteva, Vanya B.; Petrova, Maria A.

    2015-01-01

    In this laboratory experiment, students synthesize 3-methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-one by selective C-acylation of 3-methyl-1-phenyl-1H-pyrazol-5-one. Calcium hydroxide is used to push the tautomeric equilibrium toward the enol form, to protect the hydroxyl functionality as a complex, to trap the liberated hydrogen chloride, and to…

  20. Synthesis of 3-amino-6-methyl-5-ethoxycarbonyl-4,7-dihydrothieno(2,3-b)pyridine derivatives

    SciTech Connect

    Krauze, A.A.; Liepin'sh, E.E.; Pelcher, Yu.E.; Dubur, G.Ya.

    1987-07-01

    The alkylation of piperidinium salts of substituted 1,4-dihydropyridine-2-thiols with chloroacetonitrile or iodoacetamide gave 2-cyanomethylthio- and 2-carbamoylmethylthio-substituted 6-methyl-4-acryl(pyridyl)-5-ethoxycarbonyl-3-cyano-1,4-dihydropyridines, which undergo intramolecular cyclization in basic media to give 3-amino-6-methyl-4-aryl(pyridyl)-5-ethoxycarbonyl-2-cyano(carbamoyl)-4,7-dihydrothieno(2,3-b)pyridines.

  1. Lattice Mn3+ Behaviors in Li4Ti5O12/LiNi0.5Mn1.5O4 Full Cells

    SciTech Connect

    Zheng, Jianming; Xiao, Jie; Nie, Zimin; Zhang, Jiguang

    2013-05-28

    High voltage spinels LiNi0.5Mn1.5O4 (LNMO) with different contents of residual Mn3+ ions have been evaluated in full cells using Li4Ti5O12 (LTO) as standard anode. Greatly improved cycling stability has been observed for all spinels in LTO-limited full cell, compared with those in LNMO-limited ones, while the underlying mechanisms are quite different. It has been discovered that the participation of active Mn3+ in the extended cycling and thus its observable contribution to Li+ diffusion kinetics depend on the limiting electrode and the sufficiency of Li+ ions. Potential Mn dissolution has also been discussed to identify the key factors that need to be considered to construct full cells employing high voltage spinel as the cathode.

  2. Alum Catalyzed Simple, Efficient, and Green Synthesis of 2-[3-Amino-5-methyl-5-(pyridin-3-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic Acid Derivatives in Aqueous Media

    PubMed Central

    Sachdeva, Harshita; Dwivedi, Diksha; Saroj, Rekha

    2013-01-01

    Alum (KAl(SO4)2·12H2O) is an inexpensive, efficient, and nontoxic catalyst used for the synthesis of 2-[3-amino-5-methyl-5-(pyridin-3-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid derivatives in aqueous media by the reaction of 3-acetyl pyridine (1), amino acids (2)/(6), and thiosemicarbazide (4) at 80°C. This methodology offers significant improvements for the synthesis of products with regards to the yield of products, simplicity in operation, and green aspects by avoiding toxic catalysts which uphold the motto of green chemistry. Synthesized compounds have been characterized by FT-IR, 13C NMR, and 1HNMR spectroscopy. PMID:24288503

  3. 3-Amino-2-carbamoyl-4,6-diphenyl-4,5- and -4,7-dihydrothieno-(2,3-b)pyridines

    SciTech Connect

    Krauze, A.A.; Liepin'sh, E.E.; Dubur, G.Ya.

    1987-10-01

    The treatment of piperidinium salts of 3-cyano-1,4-dihydropyridine-2-thiols with alkyl halides leads to 2-alkylthio-3-cyano-1,4-dihydropyridines. The authors have shown that alkylation of the piperidinium salt of 4,6-diphenyl-3-cyano-1,4-dihydropyridine-2-thiol with iodoacetamide gives carbamoylmethylthio derivative II, which, by the action of an equimolar amount of a base with heating to 50-60/sup 0/C, gives a mixture of 3-amino-2-carbamoyl-4,6-diphenyl-4,7-dihydrothieno(2,3-b)pyridine and 3-amino-2-carbamoyl-4,6-diphenyl-4,5-dihydrothieno(2,3-b)-pyridine in a ratio of 1:1. In the presence of excess base the principal product is IV. It was established by PMR spectroscopy that dihydropyridine II initially undergoes cyclization to 4,7-dihydrothienopyridine III, which then undergoes isomerization to 4,5-dihydrothienopyridine IV. Acidification of a solution of IV in d/sub 6/-DMSO gives rise to reverse isomerization.

  4. A new calmodulin-binding motif for inositol 1,4,5-trisphosphate 3-kinase regulation.

    PubMed

    Franco-Echevarría, Elsa; Baños-Sanz, Jose I; Monterroso, Begoña; Round, Adam; Sanz-Aparicio, Julia; González, Beatriz

    2014-11-01

    IP3-3K [Ins(1,4,5)P3 3-kinase] is a key enzyme that catalyses the synthesis of Ins(1,3,4,5)P4, using Ins(1,4,5)P3 and ATP as substrates. Both inositides, substrate and product, present crucial roles in the cell. Ins(1,4,5)P3 is a key point in Ca2+ metabolism that promotes Ca2+ release from intracellular stores and together with Ins(1,3,4,5)P4 regulates Ca2+ homoeostasis. In addition, Ins(1,3,4,5)P4 is involved in immune cell development. It has been proved that Ca2+/CaM (calmodulin) regulates the activity of IP3-3K, via direct interaction between both enzymes. Although we have extensive structural knowledge of the kinase domains of the three IP3-3K isoforms, no structural information is available about the interaction between IP3-3K and Ca2+/CaM. In the present paper we describe the crystal structure of the complex between human Ca2+/CaM and the CaM-binding region of human IP3-3K isoform A (residues 158-183) and propose a model for a complex including the kinase domain. The structure obtained allowed us to identify all of the key residues involved in the interaction, which have been evaluated by site-directed mutagenesis, pull-down and fluorescence anisotropy experiments. The results allowed the identification of a new CaM-binding motif, expanding our knowledge about how CaM interacts with its partners.

  5. Developmental toxicity of PCB 126 (3,3',4,4',5-pentachlorobiphenyl) in nestling American kestrels (Falco sparverius)

    USGS Publications Warehouse

    Hoffman, D.J.; Melancon, M.J.; Klein, P.N.; Rice, C.P.; Eisemann, J.D.; Hines, R.K.; Spann, J.W.; Pendleton, G.W.

    1996-01-01

    Planar PCB congeners are embryotoxic and teratogenic to birds including American kestrels. The developmental toxicity of 3,3',4,4',5-pentachlorobiphenyl (PCB 126) was studied in the post-hatching kestrel as a model for the eagle. Nestlings were orally dosed for 10 days with 5 ul/g body weight of corn oil (controls) or the planar PCB 126 at concentrations of 50, 250, or 1000 ng/g body weight. Dosing with 50 ng/g of PCB 126 resulted in a hepatic concentration of 156 ng/g w.w., liver enlargement and mild coagulative necrosis, and over ten-fold increases in hepatic microsomal ethoxyresorufin-O-dealkylase (EROD) and benzyloxyresorufin-O-dealkylase (BROD), and approximately a 5-fold increase in methoxyresorufin-O-dealkylase (MROD). At this dose, mild to moderate lymphoid depletion of the spleen was apparent, and decreased follicle size and content of the thyroid. At 250 ng/g, concentration of PCB 126 in the liver was 380 ng/g with increasing multifocal coagulative necrosis, decreased bone growth, decreased spleen weight with lymphocyte depletion of the spleen and bursa, and degenerative lesions of the thyroid. At 1000 ng/g, the liver concentration was 1098 ng/g, accompanied by decreased bursa weight, decreased hepatic thiol concentration and increased plasma enzyme activities (ALT, AST, and LDH-L) in addition to the previous effects. Highly significant positive correlations were noted between liver concentrations of PCB 126 and the ratio of oxidized to reduced glutathone. These findings indicate that nestling kestrels are more susceptible to PCB 126 toxicity than adults, but less sensitive than embryos, and that planar PCBs are of potential hazard to nestling birds.

  6. Bis(5-amino-3-carb­oxy-1H-1,2,4-triazol-4-ium) dihydrogenphosphate nitrate 5-amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate

    PubMed Central

    Berrah, Fadila; Bouchene, Rafika; Bouacida, Sofiane; Daran, Jean-Claude

    2012-01-01

    In the title compound, 2C3H5N4O2 +·H2PO4 −·NO3 −·C3H4N4O2, three independent 5-amino-1H-1,2,4-triazol-3-carb­oxy­lic acid moieties are observed. Two are in the form of cations, while the third is in the zwitterionic form. The triazole rings in the two cations are almost coplanar, making an angle of 4.11 (7)°. Layers parallel to the (20-1) plane, resulting from hydrogen bonding of the organic mol­ecules and the nitrate anions, are linked via H2PO4 − infinite zigzag chains running parallel to the c axis. The crystal studied was an inversion twin, with refined components of 0.33 (7) and 0.67 (7). PMID:22590233

  7. Design, synthesis and antibacterial potential of 5-(benzo[d][1,3]dioxol-5-yl)-3-tert-butyl-1-substituted-4,5-dihydropyrazoles

    PubMed Central

    El-Behairy, Mohammed F.; Mazeed, Tarek E.; El-Azzouny, Aida A.; Aboul-Enein, Mohamed N.

    2014-01-01

    A series of 5-(benzo[d][1,3]dioxol-5-yl)-3-tert-butyl-1-substituted-4,5-dihydropyrazole derivatives 4a–e and 6a–g have been synthesized and spectrally characterized. The antibacterial activity of the novel candidates has been screened using the agar diffusion test. These compounds were endowed with high antibacterial activity against different Gram +ve and Gram −ve bacteria when compared with standard antibacterial drugs. In the light of zone of inhibition and MIC results, Sarcina and Staphylococcus aureus are the most sensitive bacteria where pyrrolidinomethanone derivative 4e showed MICs at 80 and 110 nM, respectively. While hydroxypiperidinoethanone derivative 6c showed MIC at 90 nM for Sarcina. PMID:25972742

  8. 40 CFR Appendix A-3 to Part 60 - Test Methods 4 through 5I

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 8 2012-07-01 2012-07-01 false Test Methods 4 through 5I A Appendix A-3 to Part 60 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF PERFORMANCE FOR NEW STATIONARY SOURCES (CONTINUED) Pt. 60, App. A-3 Appendix A-3 to Part 60—Test Methods 4 through 5I Method...

  9. 40 CFR Appendix A-3 to Part 60 - Test Methods 4 through 5I

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 7 2011-07-01 2011-07-01 false Test Methods 4 through 5I A Appendix A-3 to Part 60 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF PERFORMANCE FOR NEW STATIONARY SOURCES (CONTINUED) Pt. 60, App. A-3 Appendix A-3 to Part 60—Test Methods 4 through 5I Link to...

  10. 40 CFR Appendix A-3 to Part 60 - Test Methods 4 through 5I

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 8 2013-07-01 2013-07-01 false Test Methods 4 through 5I A Appendix A-3 to Part 60 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF PERFORMANCE FOR NEW STATIONARY SOURCES (CONTINUED) Pt. 60, App. A-3 Appendix A-3 to Part 60—Test Methods 4 through 5I Method...

  11. 40 CFR Appendix A-3 to Part 60 - Test Methods 4 through 5I

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 8 2014-07-01 2014-07-01 false Test Methods 4 through 5I A Appendix A-3 to Part 60 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF PERFORMANCE FOR NEW STATIONARY SOURCES (CONTINUED) Pt. 60, App. A-3 Appendix A-3 to Part 60—Test Methods 4 through 5I Method...

  12. 40 CFR Appendix A-3 to Part 60 - Test Methods 4 through 5I

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 7 2010-07-01 2010-07-01 true Test Methods 4 through 5I A Appendix A-3 to Part 60 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF PERFORMANCE FOR NEW STATIONARY SOURCES (CONTINUED) Pt. 60, App. A-3 Appendix A-3 to Part 60—Test Methods 4 through 5I Method...

  13. Qatar Exoplanet Survey : Qatar-3b, Qatar-4b, and Qatar-5b

    NASA Astrophysics Data System (ADS)

    Alsubai, Khalid; Mislis, Dimitris; Tsvetanov, Zlatan I.; Latham, David W.; Bieryla, Allyson; Buchhave, Lars A.; Esquerdo, Gilbert A.; Bramich, D. M.; Pyrzas, Stylianos; Vilchez, Nicolas P. E.; Mancini, Luigi; Southworth, John; Evans, Daniel F.; Henning, Thomas; Ciceri, Simona

    2017-04-01

    We report the discovery of Qatar-3b, Qatar-4b, and Qatar-5b, three new transiting planets identified by the Qatar Exoplanet Survey. The three planets belong to the hot Jupiter family, with orbital periods of {P}{{Q}3{{b}}} = 2.50792 days, {P}{{Q}4{{b}}} = 1.80539 days, and {P}{{Q}5{{b}}} = 2.87923 days. Follow-up spectroscopic observations reveal the masses of the planets to be {M}{{Q}3{{b}}} = 4.31 ± 0.47 {M}{{J}}, {M}{{Q}4{{b}}} = 6.10 ± 0.54 {M}{{J}}, and {M}{{Q}5{{b}}} = 4.32 ± 0.18 {M}{{J}}, while model fits to the transit light curves yield radii of {R}{{Q}3{{b}}} = 1.096 ± 0.14 {R}{{J}}, {R}{{Q}4{{b}}} = 1.135 ± 0.11 {R}{{J}}, and {R}{{Q}5{{b}}} = 1.107 ± 0.064 {R}{{J}}. The host stars are low-mass main sequence stars with masses and radii M Q3 = 1.145 ± 0.064 M ⊙, M Q4 = 0.896 ± 0.048 M ⊙, M Q5 = 1.128 ± 0.056 M ⊙ and R Q3 = 1.272 ± 0.14 R ⊙, R Q4 = 0.849 ± 0.063 R ⊙, and R Q5 = 1.076 ± 0.051 R ⊙ for Qatar-3, 4, and 5 respectively. The V magnitudes of the three host stars are V Q3 = 12.88, V Q4 = 13.60, and V Q5 = 12.82. All three new planets can be classified as heavy hot Jupiters (M > 4 M J).

  14. Synaptic PI(3,4,5)P3 is required for Syntaxin1A clustering and neurotransmitter release.

    PubMed

    Khuong, Thang Manh; Habets, Ron L P; Kuenen, Sabine; Witkowska, Agata; Kasprowicz, Jaroslaw; Swerts, Jef; Jahn, Reinhard; van den Bogaart, Geert; Verstreken, Patrik

    2013-03-20

    PI(3,4,5)P3 is a low-abundance lipid thought to play a role in the regulation of synaptic activity; however, the mechanism remains obscure. We have constructed novel split Venus-based probes and used superresolution imaging to localize PI(3,4,5)P3 at Drosophila larval neuromuscular synapses. We find the lipid in membrane domains at neurotransmitter release sites, where it concentrates with Syntaxin1A, a protein essential for vesicle fusion. Reducing PI(3,4,5)P3 availability disperses Syntaxin1A clusters and increasing PI(3,4,5)P3 levels rescues this defect. In artificial giant unilamellar vesicles, PI(3,4,5)P3 also induces Syntaxin1A domain formation and this clustering, in vitro and in vivo, is dependent on positively charged residues in the Syntaxin1A-juxtamembrane domain. Functionally, reduced PI(3,4,5)P3 causes temperature-sensitive paralysis and reduced neurotransmitter release, a phenotype also seen in animals expressing a Syntaxin1A with a mutated juxtamembrane domain. Thus, our data indicate that PI(3,4,5)P3, based on electrostatic interactions, clusters Syntaxin1A at release sites to regulate neurotransmitter release.

  15. Synthesis and optical properties of new 5'-aryl-substituted 2,5-bis(3-decyl-2,2'-bithiophen-5-yl)-1,3,4-oxadiazoles

    PubMed Central

    Kostyuchenko, Anastasia Sergeevna; Zheleznova, Tatyana Yu; Stasyuk, Anton Jaroslavovich; Kurowska, Aleksandra; Domagala, Wojciech

    2017-01-01

    New photoluminescent donor–acceptor–donor (DAD) molecules, namely 5'-aryl-substituted 2,5-bis(3-decyl-2,2'-bithiophen-5-yl)-1,3,4-oxadiazoles were prepared by palladium-catalyzed coupling from readily available compounds such as ethyl 3-decyl-2,2'-bithiophene-5-carboxylate and aryl halides. The obtained compounds feature increasing bathochromic shifts in their emission spectra with increasing aryl-substituent size yielding blue to bluish-green emissions. At the same time, their absorption spectra are almost independent from the identity of the terminal substituent with λmax values ranging from 395 to 405 nm. The observed trends are perfectly predicted by quantum chemical DFT/TDDFT calculations carried out for these new molecules. PMID:28326140

  16. Biotransformation of 2,2',5,5'-tetrachlorobiphenyl (PCB 52) and 3,3',4,4'-tetrachlorobiphenyl (PCB 77) by liver microsomes from four species of sea turtles.

    PubMed

    Richardson, Kristine L; Schlenk, Daniel

    2011-05-16

    The rates of oxidative metabolism of two tetrachlorobiphenyl congeners were determined in hepatic microsomes from four species of sea turtles, green (Chelonia mydas), olive ridley (Lepidochelys olivacea), loggerhead (Caretta caretta), and hawksbill (Eretmochelys imbricata). Hydroxylation of 3,3',4,4'-tetrachlorobiphenyl (PCB 77), an ortho-meta unsubstituted rodent cytochrome P450 (P450) 1A substrate PCB, was not observed in sea turtle microsomes. Sea turtle microsomes hydroxylated 2,2',5,5'-tetrachlorobiphenyl (PCB 52), a meta-para unsubstituted rodent P450 family 2 substrate PCB, at rates ranging from less than 0.5 to 53 pmol/min/mg protein. The P450 inhibitor ketoconazole inhibited hydroxylation of PCB 52, supporting the role of P450 catalysis. Sea turtle PCB 52 hydroxlyation rates strongly correlated with immunodetected P450 family 2-like and less so with P450 family 3-like hepatic proteins. Testosterone 6β-, 16α-, 16β-hydroxylase activities were also significantly correlated with the expression of these enzymes, indicating that P450 family 2 or P450 family 3 proteins are responsible for PCB hydroxylation in sea turtles. This study indicated species-specific PCB biotransformation in sea turtles and preferential elimination of meta-para unsubstituted PCB congeners over ortho-meta unsubstituted PCB congeners consistent with PCB accumulation patterns observed in tissues of sea turtles.

  17. Application of the Novel 5-chloro-2,2,3,3,4,4,5,5-octafluoro-1-pentyl Chloroformate Derivatizing Agent for the Direct Determination of Highly Polar Water Disinfection Byproducts

    EPA Science Inventory

    A novel derivatizing agent, 5-chloro-2,2,3,3,4,4,5,5-octafluoropentyl chloroformate (ClOFPCF), was synthesized and tested as a reagent for direct water derivatization of highly polar and hydrophilic analytes. Its analytical performance satisfactorily compared to a perfluorinated ...

  18. 5. 3/4 VIEW, WEST SIDE. VIEW TO SOUTHSOUTHEAST Milwaukee ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    5. 3/4 VIEW, WEST SIDE. VIEW TO SOUTH-SOUTHEAST - Milwaukee Road Railroad Overpass, Spanning Chicago, Milwaukee, St. Paul, & Pacific Railroad Grade (Milwaukee Road) at Orange Street, Missoula, Missoula County, MT

  19. 2-Methyl-sulfanyl-5,6-dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxin-2-ium tetra-fluoro-borate.

    PubMed

    Zhou, Guoquan; Chen, Xinzhi

    2012-04-01

    The title compound, C(6)H(7)O(2)S(3) (+)·BF(4) (-), consists of a planar 2-thioxo-1,3-dithiol-4,5-yl unit [maximum deviation from the ring plane = 0.020 (3) Å], with an ethyl-enedi-oxy group fused at the 4,5-positions; the ethyl-enedi-oxy C atoms are disordered over two positions with site-occupancy factors of 0.5. The 1,4-dioxine ring has a twist-chair conformation. Weak cation-anion S⋯F inter-actions [3.022 (4)-3.095 (4) Å] and an S⋯O [3.247 (4) Å] inter-action are present.

  20. (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol inhibits growth of colon tumors in mice.

    PubMed

    Zheng, Jie; Park, Mi Hee; Son, Dong Ju; Choi, Min Gi; Choi, Jeong Soon; Nam, Kyung Tak; Kim, Hae Deun; Rodriguez, Kevin; Gann, Benjamin; Ham, Young Wan; Han, Sang Bae; Hong, Jin Tae

    2015-12-08

    In our previous study, we found that (E)-2,4-bis(p-hydroxyphenyl)-2-butenal showed anti-cancer effect, but it showed lack of stability and drug likeness. We have prepared several (E)-2,4-bis(p-hydroxyphenyl)-2-butenal analogues by Heck reaction. We selected two compounds which showed significant inhibitory effect of colon cancer cell growth. Thus, we evaluated the anti-cancer effects and possible mechanisms of one compound (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol in vitro and in vivo. In this study, we found that (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol induced apoptotic cell death in a dose dependent manner (0-15 μg/ml) through activation of Fas and death receptor (DR) 3 in HCT116 and SW480 colon cancer cell lines. Moreover, the combination treatment with (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol and nuclear factor κB (NF-κB) inhibitor, phenylarsine oxide (0.1 μM) or signal transducer and activator of transcription 3 (STAT3) inhibitor, Stattic (50 μM) increased the expression of Fas and DR3 more significantly. In addition, (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol suppressed the DNA binding activity of both STAT3 and NF-κB. Knock down of STAT3 or NF-κB p50 subunit by STAT3 small interfering RNA (siRNA) or p50 siRNA magnified (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol-induced inhibitory effect on colon cancer cell growth. Besides, the expression of Fas and DR3 was increased in STAT3 siRNA or p50 siRNA transfected cells. Moreover, docking model and pull-down assay showed that (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol directly bound to STAT3 and NF-κB p50 subunit. Furthermore, (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol inhibited colon tumor growth in a dose dependent manner (2.5 mg/kg-5 mg/kg) in mice. Therefore, these findings indicated that (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol may be a promising anti-cancer agent for colon cancer with more advanced research.

  1. (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol inhibits growth of colon tumors in mice

    PubMed Central

    Son, Dong Ju; Choi, Min Gi; Choi, Jeong Soon; Nam, Kyung Tak; Kim, Hae Deun; Rodriguez, Kevin; Gann, Benjamin; Ham, Young Wan; Han, Sang Bae; Hong, Jin Tae

    2015-01-01

    In our previous study, we found that (E)-2,4-bis(p-hydroxyphenyl)-2-butenal showed anti-cancer effect, but it showed lack of stability and drug likeness. We have prepared several (E)-2,4-bis(p-hydroxyphenyl)-2-butenal analogues by Heck reaction. We selected two compounds which showed significant inhibitory effect of colon cancer cell growth. Thus, we evaluated the anti-cancer effects and possible mechanisms of one compound (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol in vitro and in vivo. In this study, we found that (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol induced apoptotic cell death in a dose dependent manner (0-15 μg/ml) through activation of Fas and death receptor (DR) 3 in HCT116 and SW480 colon cancer cell lines. Moreover, the combination treatment with (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol and nuclear factor κB (NF-κB) inhibitor, phenylarsine oxide (0.1 μM) or signal transducer and activator of transcription 3 (STAT3) inhibitor, Stattic (50 μM) increased the expression of Fas and DR3 more significantly. In addition, (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol suppressed the DNA binding activity of both STAT3 and NF-κB. Knock down of STAT3 or NF-κB p50 subunit by STAT3 small interfering RNA (siRNA) or p50 siRNA magnified (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol-induced inhibitory effect on colon cancer cell growth. Besides, the expression of Fas and DR3 was increased in STAT3 siRNA or p50 siRNA transfected cells. Moreover, docking model and pull-down assay showed that (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol directly bound to STAT3 and NF-κB p50 subunit. Furthermore, (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol inhibited colon tumor growth in a dose dependent manner (2.5 mg/kg-5 mg/kg) in mice. Therefore, these findings indicated that (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol may be a promising anti-cancer agent for colon cancer with more advanced research. PMID

  2. 3-nitro-1,2,4-triazol-5-one, a less sensitive explosive

    DOEpatents

    Lee, Kien-Yin; Coburn, Michael D.

    1988-01-01

    A less sensitive explosive, 3-nitro-1,2,4-triazol-5-one. The compound 3-nitro-1,2,4-triazol-5-one (NTO) has a crystal density of 1.93 g/cm.sup.3 and calculated detonation velocity and pressure equivalent to those of RDX. It can be prepared in high yield from inexpensive starting materials in a safe synthesis. Results from initial small-scale sensitivity tests indicate that NTO is less sensitive than RDX and HMX in all respects. A 4.13 cm diameter, unconfined plate-dent test at 92% of crystal density gave the detonation pressure predicted for NTO by the BKW calculation.

  3. Synthesis and monoamine oxidase inhibitory activities of some 3-(4-fluorophenyl)-5-aryl-n-substituted-4,5-dihydro-(1H)-pyrazole-1-carbothioamide derivatives.

    PubMed

    Koç, G Ş; Tan, O U; Uçar, G; Yildirim, E; Erol, K; Palaska, E

    2014-11-01

    28 new 3-(4-fluorophenyl)-5-aryl-N-substituted-4,5-dihydro-1H-pyrazole-1-carbothioamide derivatives were synthesized and evaluated in vitro for their monoamine oxidase (MAO) A and B inhibitory activity and selectivity. The derivatives substituted by halogen on the fifth position of pyrazole ring, inhibited MAO-A enzyme with a high selectivity index. On the other hand, compounds substituted with 2-naphthyl inhibited MAO-B enzyme with a moderate selectivity index. Docking studies were done to highlight the interactions of the most active derivative with the active site of MAO-A. In addition, in vivo antidepressant and anxiolytic activities of the compounds having selective MAO-A inhibitory effects, were investigated by using Porsolt forced swimming and elevated plus-maze tests respectively. 3-(4-Fluorophenyl)-5-(4-chloro-phenyl)-N-allyl-4,5-dihydro-1H-pyrazole-1-carbothio-amide has antidepressant, 3-(4-fluorophenyl)-5-(4-chlorophenyl)-N-methyl-4,5-dihydro-1H-pyrazole-1-carbothioamide and 3-(4-fluoro-phenyl)-5-(4-bromophenyl)-N-ethyl-4,5-dihydro-1H-pyrazole-1-carbothioamide have anxiolytic activity.

  4. Interconversion of inositol (1,4,5)-trisphosphate to inositol (1,3,4,5)-tetrakisphosphate and (1,3,4)-trisphosphate in permeabilized adrenal glomerulosa cells is calcium-sensitive and ATP-dependent

    SciTech Connect

    Rossier, M.F.; Dentand, I.A.; Lew, P.D.; Capponi, A.M.; Vallotton, M.B.

    1986-08-29

    The metabolism of (/sub 3/H)inositol (1,4,5)-trisphosphate was followed in permeabilized bovine adrenal glomerulosa cells. At low Ca++ concentration (pCa = 7.2), more than 90% of (/sub 3/H)inositol (1,4,5)-trisphosphate had disappeared within 2 min, while two other metabolites, (/sub 3/H)inositol (1,3,4)-trisphosphate and (/sub 3/H)inositol (1,3,4,5)-tetrakisphosphate appeared progressively. At higher Ca++ concentrations (pCa = 5.7 and 4.8), the formation of these two metabolites was markedly increased, but completely abolished if the medium was ATP-depleted. The peak levels for the generation of (/sub 3/H)inositol (1,3,4,5)-tetrakisphosphate (1 min) preceded those of (3H)inositol (1,3,4)-trisphosphate and were closely correlated. These results suggest that, in adrenal glomerulosa cells, the isomer inositol (1,3,4)-trisphosphate is generated from inositol (1,4,5)-trisphosphate via a calcium-sensitive and ATP-dependent phosphorylation/dephosphorylation pathway involving the formation of inositol (1,3,4,5)-tetrakisphosphate.

  5. Synthesis of Substituted 2,3,5,6-tetraarylbenzo(1,2-b:5,4-b')difurans

    NASA Technical Reports Server (NTRS)

    Abdul-Aziz, Mahmoud; Auping, Judith V.; Meador, Michael A.

    1995-01-01

    A series of substituted 2,3,5,6-tetraarylbenzo(l,2-b:5,4-b')difurans 1 was synthesized. This synthesis is based upon the photocyclization of 2,5-dibenzoylresorcinol dibenzyl ethers to the corresponding tetrahydrobenzo(1,2-b:5,4-b')difurans. Treatment of the photoproducts with methanesulfonyl chloride in pyridine afforded 1 in overall yields ranging from 30-72%. A number of these compounds have high fluorescence quantum yields (of phi(sub f) = 0.76-0.90), and their fluorescence spectra exhibit large solvatochromic shifts. These compounds may be suitable for use as fluorescent probes.

  6. Design and synthesis of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzonitriles as androgen receptor antagonists.

    PubMed

    Xiao, Hai-Yun; Balog, Aaron; Attar, Ricardo M; Fairfax, David; Fleming, Linda B; Holst, Christian L; Martin, Gregory S; Rossiter, Lana M; Chen, Jing; Cvjic, Mary-Ellen; Dell-John, Janet; Geng, Jieping; Gottardis, Marco M; Han, Wen-Ching; Nation, Andrew; Obermeier, Mary; Rizzo, Cheryl A; Schweizer, Liang; Spires, Thomas; Shan, Weifang; Gavai, Ashvinikumar; Salvati, Mark E; Vite, Gregory

    2010-08-01

    A novel series of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzonitriles has been synthesized. The ability of these compounds to act as antagonists of the androgen receptor was investigated and several were found to have potent activity in vitro and in vivo.

  7. Fused polycyclic compounds via cycloaddition of 4-(1'-cyclohexenyl)-5-iodo-1,2,3-triazoles with 4-phenyl-1,2,4-triazoline-3,5-dione: the importance of a sacrificial iodide leaving group.

    PubMed

    Michaels, Heather A; Simmons, J Tyler; Clark, Ronald J; Zhu, Lei

    2013-05-17

    4-(1'-Cyclohexenyl)-5-iodo-1,2,3-triazole and 4-phenyl-1,2,4-triazoline-3,5-dione undergo a formal Diels-Alder reaction, which following an S(N)2' solvolysis process to displace the iodo group affords a fused polycyclic compound.

  8. 1-[2-(4-Chloro­phen­yl)-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethanone

    PubMed Central

    Fun, Hoong-Kun; Arshad, Suhana; Shyma, P. C.; Kalluraya, Balakrishna; Arulmoli, T.

    2012-01-01

    In the title compound, C16H14ClN3O2, the 2,3-dihydro-1,3,4-oxadiazole ring [maximum deviation = 0.030 (1) Å] and the pyridine ring [maximum deviation = 0.012 (1) Å] are inclined slightly to one another, making a dihedral angle of 11.91 (5)°. The chloro-substituted phenyl ring is almost perpendicular to the 2,3-dihydro-1,3,4-oxadiazole and pyridine rings at dihedral angles of 86.86 (5) and 75.26 (5)°, respectively. In the crystal, π–π [centroid–centroid distance = 3.7311 (6) Å] and C—H⋯π inter­actions are observed. PMID:22719656

  9. X-ray emissions in 3d, 4d, and 5d ranges for uranium ions

    SciTech Connect

    Bonnelle, C.; Jonnard, P.; Barre, C.; Giorgi, G.; Bruneau, J.

    1997-05-01

    Radiative decay of nd{sup {minus}1}5f{sup m+1} excited states in UO{sub 2} induced by electron collisions is studied theoretically and experimentally. Energies, transition probabilities, and photoexcitation cross sections for the relevant configurations of U{sup 4+} are calculated by using the multiconfiguration Dirac-Fock method. Experimental observations are made in the 4d range. Direct recombination of the excited 5f electron to the 4d hole and 4d-6p emission in the presence of the spectator excited 5f electron are observed. From the theoretical results, the spectra are simulated and compared to the observed spectra in the three nd regions. The agreement is correct and describes the evolution of the coupling scheme in the nd{sup {minus}1}5f{sup 3} excited states from n=3 to n=5. {copyright} {ital 1997} {ital The American Physical Society}

  10. Conformational Changes in Inositol 1,3,4,5,6-Pentakisphosphate 2-Kinase upon Substrate Binding

    PubMed Central

    Baños-Sanz, José Ignacio; Sanz-Aparicio, Julia; Whitfield, Hayley; Hamilton, Chris; Brearley, Charles A.; González, Beatriz

    2012-01-01

    Inositol 1,3,4,5,6-pentakisphosphate 2-kinase (IP5 2-K) catalyzes the synthesis of inositol 1,2,3,4,5,6-hexakisphosphate from ATP and IP5. Inositol 1,2,3,4,5,6-hexakisphosphate is implicated in crucial processes such as mRNA export, DNA editing, and phosphorus storage in plants. We previously solved the first structure of an IP5 2-K, which shed light on aspects of substrate recognition. However, failure of IP5 2-K to crystallize in the absence of inositide prompted us to study putative conformational changes upon substrate binding. We have made mutations to residues on a region of the protein that produces a clasp over the active site. A W129A mutant allowed us to capture IP5 2-K in its different conformations by crystallography. Thus, the IP5 2-K apo-form structure displays an open conformation, whereas the nucleotide-bound form shows a half-closed conformation, in contrast to the inositide-bound form obtained previously in a closed conformation. Both nucleotide and inositide binding produce large conformational changes that can be understood as two rigid domain movements, although local changes were also observed. Changes in intrinsic fluorescence upon nucleotide and inositide binding are in agreement with the crystallographic findings. Our work suggests that the clasp might be involved in enzyme kinetics, with the N-terminal lobe being essential for inositide binding and subsequent conformational changes. We also show how IP5 2-K discriminates between inositol 1,3,4,5-tetrakisphosphate and 3,4,5,6-tetrakisphosphate enantiomers and that substrate preference can be manipulated by Arg130 mutation. Altogether, these results provide a framework for rational design of specific inhibitors with potential applications as biological tools for in vivo studies, which could assist in the identification of novel roles for IP5 2-K in mammals. PMID:22745128

  11. 5-(3-Phenylpropoxy)psoralen and 5-(4-phenylbutoxy)psoralen: mechanistic studies on phototoxicity.

    PubMed

    Bode, C W; Hänsel, W

    2005-03-01

    5-(3-Phenylpropoxy)psoralen and 5-(4-phenylbutoxy)psoralen are blockers of the lymphocyte potassium channel Kv1.3 with EC50 values < 10 nM and may be used as new potential immunosuppressive drugs. As reported for many furocoumarins, these compounds show phototoxic properties and react under UV radiation with different targets in the cell, e.g. DNA or proteins and lipids in membranes. The photoreactions with these targets were investigated and compared to the well-known derivatives psoralen, 5-methoxypsoralen, 8-methoxypsoralen and 4,5',8-trimethylpsoralen. Moreover, absorption properties and the capability to photoproduce singlet oxygen (1O2) and reactive oxygen species (ROS) were studied. It was found that 5-(3-phenylpropoxy)psoralen and 5-(4-phenylbutoxy)psoralen are similar or less phototoxic in vitro as 5-methoxypsoralen which is the furocoumarin with the weakest phototoxicity in vivo compared to psoralen, 8-methoxypsoralen and 4,5',8-trimethylpsoralen.

  12. RELAP5-3D Developmental Assessment: Comparison of Versions 4.3.4i and 4.2.1i

    SciTech Connect

    Bayless, Paul David

    2015-10-01

    Figures have been generated comparing the parameters used in the developmental assessment of the RELAP5-3D code using versions 4.3.4i and 4.2.1i. The figures, which are the same as those used in Volume III of the RELAP5-3D code manual, compare calculations using the semi-implicit solution scheme with available experiment data. These figures provide a quick, visual indication of how the code predictions changed between these two code versions and can be used to identify cases in which the assessment judgment may need to be changed in Volume III of the code manual. Changes to the assessment judgments made after reviewing all of the assessment cases are also provided.

  13. Syntheses and Promising Properties of Dense Energetic 5,5'-Dinitramino-3,3'-azo-1,2,4-oxadiazole and Its Salts.

    PubMed

    Tang, Yongxing; Gao, Haixiang; Mitchell, Lauren A; Parrish, Damon A; Shreeve, Jean'ne M

    2016-02-24

    A planar energetic molecule with high density, 5,5'-dinitramino-3,3'-azo-1,2,4-oxadiazole (4), was obtained by the nitration of 5,5'-diamino-3,3'-azo-1,2,4-oxadiazole using 100 % nitric acid. In addition, selected nitrogen-rich salts were prepared. Of them, the neutral compound 4 and its hydroxylammonium salt, 6, were further confirmed by single-crystal X-ray diffraction. Physicochemical and energetic properties including density, thermal stability, and sensitivity were investigated. The energetic performance from the calculated heats of formation and experimental densities indicates that many of them have potential applications as energetic materials.

  14. 2-Sulfanylidene-1,3-dithiolo[4,5-b]naphtho­[2,3-e][1,4]dithiine-5,10-dione

    PubMed Central

    Méndez-Rojas, Miguel Angel; Bernès, Sylvain; Pérez-Benítez, Aarón; Romero Zarazúa, María Fernanda; Castellanos-Uribe, Adrián

    2011-01-01

    The title mol­ecule, C13H4O2S5, is folded by 47.83 (6)° along the S⋯S vector of the [1,4]dithiine six-membered ring, with the naphtho­quinone and [1,3]dithiole-2-thione moieties being nearly planar [largest deviations from least-squares planes = 0.028 (2) and 0.016 (1) Å, respectively]. This boat conformation is close to that observed in the analogous compound [Mendez-Rojas et al. (2001). J. Chem. Crystallogr. 31, 17–28] including a 2-oxo group [folding angle: 42.3 (1)° at 213 (2) K]. Both compounds are indeed isomorphous, and the small difference in the folding angle probably results from the involvement of the thioxo group of the title compound in inter­molecular S⋯S contacts [3.5761 (13) Å]. In the crystal structure, mol­ecules are stacked in the [100] direction, with dithiole rings making π–π inter­actions. In a stack, alternating short and long separations are observed between the centroids of dithiole rings, 3.5254 (17) and 4.7010 (18) Å. PMID:22219881

  15. 57 Fe Mössbauer and magnetic studies of Nd3Fe24.5Cr4.5

    NASA Astrophysics Data System (ADS)

    Wang, J. L.; Md Din, M. F.; Campbell, S. J.; Kennedy, S. J.; Yang, F. M.; Wu, G. H.; Dou, S. X.

    2015-04-01

    The structural and magnetic properties of the rare earth transition metal compound Nd 3Fe 24.5Cr 4.5 have been investigated by variable temperature high resolution x-ray diffraction together with DC magnetization and 57Fe Mössbauer effect measurements. The magnetic ordering temperature has been found to be T C= 423(5) K with spin reorientation detected below room temperature around T sr= 158(5) K. Rietveld refinements indicate that Nd 3Fe 24.5Cr 4.5 crystallizes in the Nd 3(Fe,Ti) 29-type structure with the A2/m space group and a substantial magneto-volume effect is detected around T C. The Mössbauer spectra can be fitted well using five sub-spectra. The temperature dependence of the average hyperfine field has been analysed in terms of different power laws of the reduced temperature. The Debye temperature of Nd 3Fe 24.5Cr 4.5 has been determined as 𝜃 D= 400(± 30) K from a fit to the variable temperature isomer shift IS(T).

  16. 4-Methyl-3-(2-phenoxy­acet­yl)-5-phenyl-1,3,4-oxadiazinan-2-one

    PubMed Central

    Zukerman-Schpector, Julio; Sousa Madureira, Lucas; Rodrigues, Alessandro; Vinhato, Elisângela; Olivato, Paulo R.

    2009-01-01

    The 1,3,4-oxadiazinane ring in the title compound, C18H18N2O4, is in a twisted boat conformation. The two carbonyl groups are orientated towards the same side of the mol­ecule. The dihedral angle between the planes of the benzene rings is 76.6 (3)°. Mol­ecules are sustained in the three-dimensional structure by a combination of C—H⋯O, C—H⋯π and π–π [shortest centroid–centroid distance = 3.672 (6) Å] inter­actions. PMID:21582771

  17. 1,3,5-Tri- and 1,3,4,5-tetra-substituted 1,4-diazepin-2-one solid-phase synthesis.

    PubMed

    Iden, Hassan S; Lubell, William D

    2008-01-01

    Solid-phase syntheses of 1,3,5-tri-substituted and 1,3,4,5-tetra-substituted 1,4-diazepin-2-ones 15-18 have been accomplished by employing inexpensive commercially available alpha- and beta-amino acids on Wang resin. Reductive amination of the imine formed by condensation of Wang aldehyde resin respectively with beta-alaninate 2 and beta-homophenylalaninate 3, followed by aminoacylation with a set of alpha-N-Boc amino acids (Phe epsilon-( Z)-Lys, and Leu) gave tertiary amide resins 7 and 8. Exposure of resins 7 and 8 to an excess of vinyl magnesium bromide in the presence of copper cyanide gave the corresponding gamma,delta-unsaturated ketone resins 9 and 10 by way of a cascade addition. Diazepinones were made by Boc deprotection and intramolecular reductive amination. To diversify the heterocycle, N-alkylation was performed using a series of alkyl halides. Alternatively, diazepinones 15e-g were obtained from treatment of methyl beta-alaninate resins 4 and 20 under similar copper-catalyzed cascade conditions to afford the gamma,delta-unsaturated ketone 21, which was acylated using alpha-N-Fmoc-amino acids (Phe, Trp, gamma-(t-Bu)-Glu). Formation of diazepinones 15 followed a similar protocol, after Fmoc removal with piperidine. Cleavage of the heterocycles with TFA/TES 95:5 gave the N1-p-hydroxybenzyl diazepinones 15-18 in overall isolated yields from 6 to 24% after purification in purities ranging from 81 to 100% according to LCMS analysis.

  18. Synthesis of Novel 2,5-Disubstituted-1,3,4-thiadiazoles Clubbed 1,2,4-Triazole, 1,3,4-Thiadiazole, 1,3,4-Oxadiazole and/or Schiff Base as Potential Antimicrobial and Antiproliferative Agents.

    PubMed

    Rezki, Nadjet; Al-Yahyawi, Amjad M; Bardaweel, Sanaa K; Al-Blewi, Fawzia F; Aouad, Mohamed R

    2015-09-02

    In the present study, a new series of 2,5-disubstituted-1,3,4-thiadiazole tethered 1,2,4-triazole, 1,3,4-thiadiazole, 1,3,4-oxadiazole and Schiff base derivatives were synthesized and characterized by IR, ¹H-NMR, (13)C-NMR, MS and elemental analyses. All compounds were screened for their antibacterial, antifungal and antiproliferative activity. Some of the synthesized derivatives have displayed promising biological activity.

  19. Synthesis, antimicrobial activity and QSAR studies of new 2,3-disubstituted-3,3a,4,5,6,7-hexahydro-2H-indazoles.

    PubMed

    Minu, Maninder; Thangadurai, Ananda; Wakode, Sharad Ramesh; Agrawal, Shyam Sundar; Narasimhan, Balasubramanian

    2009-06-01

    Antimicrobial activity of synthesized 2,3-disubstituted-3,3a,4,5,6,7-hexahydro-2H-indazole derivatives indicated that 3-(4-chlorophenyl)-2-(4-nitrophenylsulfonyl)-3,3a,4,5,6,7-hexahydro-2H-indazole (6) and 3-(4-fluorophenyl)-2-(4-nitrophenylsulfonyl)-3,3a,4,5,6,7-hexahydro-2H-indazole (20) were the most active compounds. Further, the results of QSAR studies indicated the importance of topological parameters (2)chi and (2)chi(v) in defining the antimicrobial activity of hexahydroindazoles.

  20. Acanthamoeba T3, T4 and T5 in swimming-pool waters from Southern Brazil.

    PubMed

    Caumo, Karin; Rott, Marilise B

    2011-03-01

    Species of Acanthamoeba, known to cause keratitis (AK) and granulomatous encephalitis in humans are frequently isolated from a variety of water sources. In this study, 13 Acanthamoeba isolates from swimming pools were classified at the genotype level based on the sequence analysis of the Acanthamoeba small-subunit rRNA gene. Nine of the 13 isolates were genotype T5, three were genotype T4, and one was T3. Several genotypes have been reported worldwide as causative agents of AK, including genotypes T3, T4, and T5. The present study indicates that genotype T5 is a common contaminant in swimming-pool water.

  1. Microbial Hydroxylation of 5-Anilino-1,2,3,4-Thiatriazole

    PubMed Central

    Theriault, Robert J.; Longfield, Thomas H.

    1973-01-01

    Two hundred eighty-five fungi, including 100 basidiomycetes and 35 yeasts, 75 actinomycetes, and 40 bacteria were screened for their ability to convert 5-anilino-1,2,3,4-thiatriazole (AT) to 5-(p-hydroxyanilino)-1,2,3,4-thiatriazole (p-HT). Eleven cultures were found that formed p-HT, which was isolated and whose structure was determined. Aspergillus tamarii NRRL 3280 formed 8.6 g of p-HT/liter from 10 g of AT/liter (78.9% conversion) in shaken flasks and 4.57 g of p-HT/liter from 6 g of AT/liter (69.8% conversion) in 30-liter fermentors. Washed cells of A. tamarii NRRL 3280 also carried out this conversion. 5-(o-hydroxyanilino)-1,2,3,4-thiatriazole (o-HT) was identified as a second product formed by Aspergillus terreus NRRL 1960. PMID:4699219

  2. Platelet activating factor antagonist design. 3. X-ray crystal structure and intermolecular crystal lattice interactions of methyl trans-4-acetoxymethyl-4,5-dihydro-2,5-bis(3,4-methylenedioxyphenyl)- 3-furancarboxylate.

    PubMed

    Peterson, J R; Horsley, D B; Brozik, J A; Rogers, R D

    1989-08-15

    C23H20O9, Mr = 440.41, monoclinic, P21/c, a = 11.433 (1), b = 7.808 (2), c = 23.313 (3) A, beta = 99.67 (1) degree, V = 2052 A3, Z = 4, Dx = 1.43 g cm-3, lambda(MoK alpha) = 0.71073 A, mu = 0.69 cm-1, F(000) = 920, T = 293 K, final R = 0.048 for 1645 observed [Fo greater than or equal to 5 sigma(Fo)] reflections. The observed structure reveals a trans relationship for the 4-acetoxymethyl and 5-aryl substituents. The 4,5-dihydrofuran ring system adopts an envelope conformation. There is no crystallographically imposed symmetry. Several intermolecular van der Waals interactions occur in the cell lattice of this compound.

  3. 3D Pharmacophore, hierarchical methods, and 5-HT4 receptor binding data.

    PubMed

    Varin, Thibault; Saettel, Nicolas; Villain, Jonathan; Lesnard, Aurelien; Dauphin, François; Bureau, Ronan; Rault, Sylvain

    2008-10-01

    5-Hydroxytryptamine subtype-4 (5-HT(4)) receptors have stimulated considerable interest amongst scientists and clinicians owing to their importance in neurophysiology and potential as therapeutic targets. A comparative analysis of hierarchical methods applied to data from one thousand 5-HT(4) receptor-ligand binding interactions was carried out. The chemical structures were described as chemical and pharmacophore fingerprints. The definitions of indices, related to the quality of the hierarchies in being able to distinguish between active and inactive compounds, revealed two interesting hierarchies with the Unity (1 active cluster) and pharmacophore fingerprints (4 active clusters). The results of this study also showed the importance of correct choice of metrics as well as the effectiveness of a new alternative of the Ward clustering algorithm named Energy (Minimum E-Distance method). In parallel, the relationship between these classifications and a previously defined 3D 5-HT(4) antagonist pharmacophore was established.

  4. 2-Amino-6-chloro-3,4-dihydroquinazoline: A novel 5-HT3 receptor antagonist with antidepressant character.

    PubMed

    Dukat, Małgorzata; Alix, Katie; Worsham, Jessica; Khatri, Shailesh; Schulte, Marvin K

    2013-11-01

    2-Amino-6-chloro-3,4-dihydroquinazoline HCl (A6CDQ, 4) binds at 5-HT3 serotonin receptors and displays antidepressant-like action in the mouse tail suspension test (TST). Empirically, 4 was demonstrated to be a 5-HT3 receptor antagonist (two-electrode voltage clamp recordings using frog oocytes; IC50=0.26μM), and one that should readily penetrate the blood-brain barrier (logP=1.86). 5-HT3 receptor antagonists represent a potential approach to the development of new antidepressants, and 4 is an example of a structurally novel 5-HT3 receptor antagonist that is active in a preclinical antidepressant model (i.e., the mouse TST).

  5. 5-(Adamantan-1-yl)-3-[(4-benzyl­piperazin-1-yl)meth­yl]-1,3,4-oxadiazole-2(3H)-thione

    PubMed Central

    El-Emam, Ali A.; El-Brollosy, Nasser R.; Attia, Mohamed I.; Said-Abdelbaky, Mohammed; García-Granda, Santiago

    2012-01-01

    The mol­ecule of the title compound, C24H32N4OS, is a functionalized 1,3,4-oxadiazole-2-thione with substituted piperazine and adamantanyl substituents attached at the 3- and 5-positions, respectively, of the oxadiazole spacer with an approximately C-shaped conformation. In the crystal, mol­ecules form dimers via C—H⋯S inter­action. The piperazine ring has a chair conformation; the substituents S, methyl­ene C and adamantane C of the essentially planar oxadiazole ring are approximately in the same plane, with distances of −0.046 (2), −0.085 (5) and 0.003 (4) Å, respectively. The dihedral angle between the planes of the phenyl and oxadiazole rings is 31.3 (3)°. PMID:22798843

  6. Synthesis, Structural and Electrical properties of Bi4Ti3O12 & Bi3.5La0.5Ti3O12 Ferroelectric ceramics

    NASA Astrophysics Data System (ADS)

    Roy, M.; Bala, Indu; Barbar, S. K.; Jangid, S.; Dave, P.

    2011-07-01

    Polycrystalline ceramic samples of Bi4Ti3O12 and the La-doped Bi3.5La0.5Ti3O12 have been synthesized by standard high temperature solid state reaction method using high purity oxides and carbonates. The effect of lanthanum doping on the structure of Bi4Ti3O12 powders was investigated by X-ray diffraction. A better agreement between the observed and calculated X-Ray diffraction pattern was obtained by performing the Rietveld refinement with a structural model using the non centrosymmetric space group Fmmm. Rietveld analysis revealed that with the partial substitution of La on the Bi site increases the a and b lattice parameters and decreases the c parameter. The activation energies calculated from dc conductivities are 1.033 eV and 2.244 eV which shows that La doping increases the resistivity of the material useful for dielectric devices.

  7. Preparation of 1,3,5-triamo-2,4,6-trinitrobenzene of submicron particle size

    DOEpatents

    Rigdon, Lester P.; Moody, Gordon L.; McGuire, Raymond R.

    2001-05-01

    A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

  8. Project ACE Activity Sets. Book I: Grades 3, 4, and 5.

    ERIC Educational Resources Information Center

    Eden City Schools, NC.

    Eleven activity sets suitable for supplementing social studies units in grades 3, 4, and 5 are presented. Each set lists appropriate resources, concepts, general objectives and instructional objectives for each activity within the set. Grade 3 sets are "You Can Help Conserve Our Natural Resources,""Urban Decay and Urban…

  9. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene of submicron particle size

    DOEpatents

    Rigdon, Lester P.; Moody, Gordon L.; McGuire, Raymond R.

    2001-01-01

    A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

  10. Imbalance of circulating CD4(+)CXCR5(+)FOXP3(+) Tfr-like cells and CD4(+)CXCR5(+)FOXP3(-) Tfh-like cells in myasthenia gravis.

    PubMed

    Wen, Yanbin; Yang, Baifeng; Lu, Jiayin; Zhang, Junmei; Yang, Huan; Li, Jing

    2016-09-06

    Follicular regulatory T (Tfr) cells are defined as a specialized subset of regulatory T cells (Tregs) that act to control the overactivation of follicular helper T (Tfh) cells and B cells in germinal centers. Accumulating evidence has demonstrated that the dysregulation of either Tfr cells or Tfh cells results in abnormal germinal center responses that contribute to the pathogenesis of autoimmune diseases. However, the role that Tfr cells and Tfh cells play in myasthenia gravis (MG) remains unclear. This study revealed a significantly decreased frequency of CD4(+)CXCR5(+)FOXP3(+) Tfr-like cells and an increased frequency of CD4(+)CXCR5(+)FOXP3(-) Tfh-like cells in the peripheral blood of MG patients compared with healthy controls. Moreover, the Tfr-like/Tfh-like ratio was inversely correlated with the clinical severity of the MG patients. Interestingly, glucocorticoid (GC) treatment can restore the imbalance of circulating Tfr-like/Tfh-like cells, and this restoration is accompanied by reduced clinical symptoms. These results suggested, for the first time, that an imbalance of circulating Tfr-like and Tfh-like cells may be involved in the immunopathogenesis of MG and may provide novel insight for the development of MG therapies.

  11. Crystal structures of three 3,4,5-tri-meth-oxy-benzamide-based derivatives.

    PubMed

    Gomes, Ligia R; Low, John Nicolson; Oliveira, Catarina; Cagide, Fernando; Borges, Fernanda

    2016-05-01

    The crystal structures of three benzamide derivatives, viz. N-(6-hy-droxy-hex-yl)-3,4,5-tri-meth-oxy-benzamide, C16H25NO5, (1), N-(6-anilinohex-yl)-3,4,5-tri-meth-oxy-benzamide, C22H30N2O4, (2), and N-(6,6-di-eth-oxy-hex-yl)-3,4,5-tri-meth-oxy-benzamide, C20H33NO6, (3), are described. These compounds differ only in the substituent at the end of the hexyl chain and the nature of these substituents determines the differences in hydrogen bonding between the mol-ecules. In each mol-ecule, the m-meth-oxy substituents are virtually coplanar with the benzyl ring, while the p-meth-oxy substituent is almost perpendicular. The carbonyl O atom of the amide rotamer is trans related with the amidic H atom. In each structure, the benzamide N-H donor group and O acceptor atoms link the mol-ecules into C(4) chains. In 1, a terminal -OH group links the mol-ecules into a C(3) chain and the combined effect of the C(4) and C(3) chains is a ribbon made up of screw related R 2 (2)(17) rings in which the ⋯O-H⋯ chain lies in the centre of the ribbon and the tri-meth-oxy-benzyl groups forms the edges. In 2, the combination of the benzamide C(4) chain and the hydrogen bond formed by the terminal N-H group to an O atom of the 4-meth-oxy group link the mol-ecules into a chain of R 2 (2)(17) rings. In 3, the mol-ecules are linked only by C(4) chains.

  12. Small chemicals with inhibitory effects on PtdIns(3,4,5)P3 binding of Btk PH domain.

    PubMed

    Yoon, Youngdae

    2014-05-15

    Phosphatidylinositol-3,4-5-triphosphates (PtdIns(3,4,5)P3) formed by phosphoinositide-3-kinase (PI3K) had been known as a signaling molecule that plays important roles in diverse cellular processes such as cell signaling, metabolism, cell differentiation, and apoptosis. PtdIns(3,4,5)P3 regulates diverse cellular processes by recruiting effector proteins to the specific cellular locations for correct functions. In this study, we reported the inhibitory effect of small chemicals on the interaction between PtdIns(3,4,5)P3-Btk PH domain. Small chemicals were synthesized based on structural similarity of PtdInsP head-groups, and tested the inhibitory effects in vitro via surface plasmon resonance (SPR). As a result, the chemical 8 showed highest inhibitory effect with 17μM of IC50 value. To elucidate diverse inhibitory effects of different small chemicals we employed in silico docking experiment using molecular modeling and simulation. The result of docking experiments showed chemical 8 has more hydrogen bonding with the residues in PtdIns(3,4,5)P3 binding site of Btk PH domain than others. Overall, our studies demonstrate the efficient approach to develop lipid binding inhibitors, and further we can use these chemicals to regulate effector proteins. In addition, our study would provide new insight that lipid binding domain may be the attractive therapeutic targets to treat severe human diseases.

  13. Synthesis, in vitro antimycobacterial evaluation and docking studies of some new 5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one schiff bases.

    PubMed

    Malothu, Narender; Bhandaru, Jaswanth S; Kulandaivelu, Umasankar; Jojula, Malathi; Adidala, Raghuram Reddy; K R, Umadevi; A V N, Dusthackeer; Kaki, Venkat Rao; Akkinepally, Raghuram R

    2016-02-01

    Development of multidrug resistant (MDR) and extensively drug resistant (XDR) tuberculosis (TB) has been considered as major health burden, globally. In order to develop novel, potential molecules against drug resistant TB, twenty two (22) new 3-substituted-7-benzyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one (6a-k) and 3-substituted-7-benzyl-2-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one (7a-k) derivatives were designed and synthesized by using appropriate synthetic protocols. Pantothenate synthetase (PS) was considered as the target for the molecular docking studies and evaluated the binding pattern at active site, as PS plays a significant role in the biosynthesis of pantothenate in Mycobacterium tuberculosis (MTB). The preliminary in vitro antibacterial screening of test compounds was carried out against two strains of Gram-positive (Bacillus subtilis and Staphylococcus aureus) and Gram-negative (Escherichia coli and Klebsiella pneumoniae) bacteria. The antimycobacterial screening was performed against MTB H37Rv and an isoniazid-resistant clinical isolate of MTB. The compounds 6b, 6c, 6d, 6k, 7b, 7c, 7d and 7k exhibited promising antibacterial activity MIC in the range of 15-73 μM against all bacterial strains used and compounds 6d and 7b showed antimycobacterial activity (IC50 <340 μM in LRP assay) and (MIC <9 μM in broth microdilution method).

  14. Fluorination of 1,2,3,4- and 1,2,3,5-tetrahalobenzenes with potassium fluoride in dimethyl sulfone

    USGS Publications Warehouse

    Finger, G.C.; Dickerson, D.R.; Shiley, R.H.

    1972-01-01

    1,2,3,4-Tetrachlorobenzene, 1,2,3,5-tetrachlorobenzene, 2,4,6-trichlorofluorobenzene, and 2,6-dichloro-1,4-difluorobenzene were fluorinated with potassium fluoride and potassium fluoride-cesium fluoride mixtures in dimethyl sulfone. By varying the concentration, temperature and reaction time, the degree of fluorination could be controlled to some extent. The optimum conditions for producing mono-, di- and tri-fluoro-substituted chlorobenzenes and trace amounts of tetrafluorobenzene from the corresponding tetrachlorobenzenes are given. 1,2,3,5-Tetrafluorobenzene was obtained in 44.8% yield from 2,6-dichloro-1,4-difluorobenzene. 1,2,3,4-Tetrafluorobenzene was obtained in only trace amounts from 1,2,3,4-tetrachlorobenzene. A total of 24 new chlorofluorobenzenes and intermediates are described. Fluorination with potassium fluoride and certain other metal fluorides was also investigated. ?? 1972.

  15. 2-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-ylmeth­yl)isoindoline-1,3-dione

    PubMed Central

    Yunus, Uzma; Tahir, Mohammad Kalim; Bhatti, Moazzam Hussain; Yousaf, Naveeda; Helliwell, Madeleine

    2008-01-01

    The title compound, C11H9N5O2S, was synthesized from N-phthaloylglycine and thio­carbohydrazide by the fusion method. This is the first report of a triazole derivative of N-phthaloylglycine. The title compound exists in the thione form. The mol­ecule is non-planar, with a dihedral angle between the isoindoline ring system and the triazole ring system of 82.24 (5)°. The crystal structure is stabilized by inter­molecular hydrogen bonding linking the mol­ecules into a three-dimensional network. PMID:21201502

  16. Synthesis and crystal chemistry of two new fluorite-related bismuth phosphates, Bi(4.25)(PO4)2O(3.375) and Bi5(PO4)2O4.5, in the Series Bi4+x(PO4)2O3+3x/2 (0.175 < or = x < or = 1).

    PubMed

    Muktha, B; Guru Row, T N

    2006-06-12

    Two new phosphates, Bi(4.25)(PO4)2O(3.375) and Bi(5)(PO(4))(2)O(4.5), have been analyzed by single-crystal X-ray diffraction in the series Bi(4+x)(PO4)2O(3+3x/2) (0.175 < or = x < or = 1). The syntheses of the compositions ranging from x = 0.175 to 0.475 were carried out by the ceramic route. The compositions from x = 0.175 to 0.475 form a solid solution with a structure similar to that of Bi(4.25)(PO4)2O(3.375), while Bi(5)(PO4)2O(4.5) was isolated from a mixture of two phases. Both of the phases form fluorite-related structures but, nevertheless, differ from each other with respect to the arrangement of the bismuth atoms. The uniqueness in the structures is the appearance of isolated PO(4) tetrahedra separated by interleaving [Bi2O2] units. ac impedance studies indicate conductivity on the order of 10(-5) S cm(-1) for Bi(4.25)(PO4)2O(3.375). Crystal data: Bi(4.25)(PO4)2O(3.375), triclinic, space group P (No. 1), with a = 7.047(1) A, b = 9.863(2) A, c = 15.365(4) A, alpha = 77.604(4) degrees, beta = 84.556(4) degrees, gamma = 70.152(4) degrees, V = 980.90(4) A3, and Z = 4; Bi(5)(PO4)2O(4.5), monoclinic, space group C2/c (No. 15), with a = 13.093(1) A, b = 5.707(1) A, c = 15.293(1) A, beta = 98.240(2) degrees, V = 1130.95(4) A(3), and Z = 8.

  17. Structures of two precursors to organic charge-transfer salts: 1,3-dithiolo[4,5-b][1,4]dithlin-2-thione and 1,3-dithiolo[4.5-b] [1,4]dithilin-2-one

    SciTech Connect

    Beno, M.A.; Kini, A.M.; Williams, J.M.

    1990-09-01

    C{sub 5}H{sub 4}S{sub 4}O (1), M{sub r} = 208.343, monoclinic, P2{sub 1}/n, a = 6.664 (2), b = 16.535 (6), c = 7.281 (2) {angstrom}, {beta} = 97.84 (3), V = 794.8 (5) {angstrom}{sup 3}, Z = 4, D{sub x} = 1.741 Mg m{sup {minus}3}, {lambda} (MoK{alpha}) = 0.71073 {angstrom}, {mu} = 1.07 mm{sup {minus}1}, F(000) = 424, T = 298 K, R(F) = 0.048 for 2338 reflections. C{sub 5}H{sub 4}S{sub 5} (2), M{sub r} = 224.39, monoclinic, P2{sub 1}/n, a = 10.765 (2), b = 5.879 (2), c = 13.479 (2) {angstrom}, {beta} = 92.66 (2), V = 852.2 (4) {angstrom}{sup 3}, Z = 4, D{sub x} = 1.749 Mg m{sup {minus}3}, {lambda} (MoK{alpha}) = 0. 71073 {angstrom}, {mu} = 1.23 mm{sup {minus}1}, F(000) = 456, T = 298 K, R(F) = 0.059 for 2491 reflections. Structure determinations for intermediates 1 and 2 were undertaken as part of a qualitative theoretical study of the changes in the geometries of organic donor molecules which occur with charge transfer. Although the geometries of 1 and 2 are nearly identical, the packing of these molecules in the unit cells is quite different. The molecular packing patterns are undoubtedly related to differences in the C-H{hor_ellipsis}chalcogen interactions for the thio and keto substituents.

  18. Crystal structures of (S)-(+)-5-(3-bromo/chloro-4-isopropoxyphen­yl)-5-methyl­imidazolidine-2,4-dione

    PubMed Central

    Ohba, Shigeru; Koura, Minoru; Sumida, Hisashi; Shibuya, Kimiyuki

    2016-01-01

    In (S)-(+)-5-(3-bromo-4-isopropoxyphen­yl)-5-methyl­imidazolidine-2,4-dione, C13H15BrN2O3, (I), the hydantoin groups are connected via inter­molecular N—H⋯O hydrogen bonds, forming a terraced sheet structure. In the chloro analogue, (S)-(+)-5-(3-chloro-4-isopropoxyphen­yl)-5-methyl­imidazolidine-2,4-dione, C13H15ClN2O3, (II), the inter­molecular N—H⋯O hydrogen-bonding network forms a flat sheet. Comparison of the crystal structures reveals that (II) is more loosely packed than (I). PMID:26958383

  19. Nature of phase transitions in ammonium oxofluorovanadates, a vibrational spectroscopy study of (NH4)3VO2F4 and (NH4)3VOF5

    NASA Astrophysics Data System (ADS)

    Gerasimova, Yu. V.; Oreshonkov, A. S.; Laptash, N. M.; Vtyurin, A. N.; Krylov, A. S.; Shestakov, N. P.; Ershov, A. A.; Kocharova, A. G.

    2017-04-01

    Two ammonium oxofluorovanadates, (NH4)3VO2F4 and (NH4)3VOF5, have been investigated by temperature-dependent infrared and Raman spectroscopy methods to determine the nature of phase transitions (PT) in these compounds. Dynamics of quasioctahedral groups was simulated within the framework of semi-empirical approach, which justified the cis-conformation of VO2F43 - (C2v) and the C4v geometry of VOF53 -. The observed infrared and Raman spectra of both compounds at room temperature (RT) revealed the presence at least of two crystallographically independent octahedral groups. The first order PT at elevated temperatures is connected with a complete dynamic disordering of these groups with only single octahedral state. At lower temperatures, the octahedra are ordered and several octahedral states appear. This PT is the most pronounced in the case of (NH4)3VOF5, when at least seven independent VOF53 - octahedra are present in the structure below 50 K, in accordance with the Raman spectra. Ammonium groups do not take part in PTs at higher and room temperatures but their reorientational motion freezes at lower temperatures.

  20. Gliotoxin Suppresses Macrophage Immune Function by Subverting Phosphatidylinositol 3,4,5-Trisphosphate Homeostasis

    PubMed Central

    Schlam, Daniel; Canton, Johnathan; Carreño, Marvin; Kopinski, Hannah; Freeman, Spencer A.; Grinstein, Sergio

    2016-01-01

    ABSTRACT Aspergillus fumigatus, an opportunistic fungal pathogen, spreads in the environment by releasing numerous conidia that are capable of reaching the small alveolar airways of mammalian hosts. In otherwise healthy individuals, macrophages are responsible for rapidly phagocytosing and eliminating these conidia, effectively curbing their germination and consequent invasion of pulmonary tissue. However, under some circumstances, the fungus evades phagocyte-mediated immunity and persists in the respiratory tree. Here, we report that A. fumigatus escapes macrophage recognition by strategically targeting phosphatidylinositol 3,4,5-trisphosphate [PtdIns(3,4,5)P3] metabolism through gliotoxin, a potent immunosuppressive mycotoxin. Time-lapse microscopy revealed that, in response to the toxin, macrophages cease to ruffle, undergo abrupt membrane retraction, and fail to phagocytose large targets effectively. Gliotoxin was found to prevent integrin activation and interfere with actin dynamics, both of which are instrumental for phagocytosis; similar effects were noted in immortalized and primary phagocytes. Detailed studies of the underlying molecular mechanisms of toxicity revealed that inhibition of phagocytosis is attributable to impaired accumulation of PtdIns(3,4,5)P3 and the associated dysregulation of downstream effectors, including Rac and/or Cdc42. Strikingly, in response to the diacylglycerol mimetic phorbol 12-myristate 13-acetate, gliotoxin-treated macrophages reactivate beta integrins, reestablish actin dynamics, and regain phagocytic capacity, despite the overt absence of plasmalemmal PtdIns(3,4,5)P3. Together, our findings identify phosphoinositide metabolism as a critical upstream target of gliotoxin and also indicate that increased diacylglycerol levels can bypass the requirement for PtdIns(3,4,5)P3 signaling during membrane ruffling and phagocytosis. PMID:27048806

  1. Anticonvulsant profiles of certain new 6-aryl-9-substituted-6,9-diazaspiro-[4.5]decane-8,10-diones and 1-aryl-4-substituted-1,4-diazaspiro[5.5]undecane-3,5-diones.

    PubMed

    Aboul-Enein, Mohamed N; El-Azzouny, Aida A; Attia, Mohamed I; Maklad, Yousreya A; Aboutabl, Mona E; Ragab, Fatma; Abd El-Hamid, Walaa H A

    2014-09-23

    Synthesis and anticonvulsant potential of certain new 6-aryl-9-substituted-6,9-diazaspiro[4.5]decane-8,10-diones (6a-l) and 1-aryl-4-substituted-1,4-diazaspiro[5.5] undecane-3,5-diones (6m-x) are reported. The intermediates 1-[(aryl)(cyanomethyl)amino] cycloalkanecarboxamides (3a-f) were prepared via adopting Strecker synthesis on the proper cycloalkanone followed by partial hydrolysis of the obtained nitrile functionality and subsequent N-cyanomethylation. Compounds 3a-f were subjected to complete nitrile hydrolysis to give the respective carboxylic acid derivatives 4a-f which were cyclized under mild conditions to give the spiro compounds 5a-f. Ultimately, compounds 5a-f were alkylated or aralkylated to give the target compounds 6a-i and 6m-u. On the other hand, compounds 6j-l and 6v-x were synthesized from the intermediates 5a-f through alkylation, dehydration and finally tetrazole ring formation. Anticonvulsant screening of the target compounds 6a-x revealed that compound 6g showed an ED50 of 0.0043 mmol/kg in the scPTZ screen, being about 14 and 214 fold more potent than the reference drugs, Phenobarbital (ED50 = 0.06 mmol/kg) and Ethosuximide (ED50 = 0.92 mmol/kg), respectively. Compound 6e exhibited an ED50 of 0.019 mmol/kg, being about 1.8 fold more potent than that of the reference drug, Diphenylhydantoin (ED50 = 0.034 mmol/kg) in the MES screen. Interestingly, all the test compounds 6a-x did not show any minimal motor impairment at the maximum administered dose in the neurotoxicity screen.

  2. Anticonvulsant Profiles of Certain New 6-Aryl-9-substituted-6,9-diazaspiro-[4.5]decane-8,10-diones and 1-Aryl-4-substituted-1,4-diazaspiro[5.5]undecane-3,5-diones

    PubMed Central

    Aboul-Enein, Mohamed N.; El-Azzouny, Aida A.; Attia, Mohamed I.; Maklad, Yousreya A.; Aboutabl, Mona E.; Ragab, Fatma; El-Hamid, Walaa H. A. Abd

    2014-01-01

    Synthesis and anticonvulsant potential of certain new 6-aryl-9-substituted-6,9-diazaspiro[4.5]decane-8,10-diones (6a–l) and 1-aryl-4-substituted-1,4-diazaspiro[5.5]undecane-3,5-diones (6m–x) are reported. The intermediates 1-[(aryl)(cyanomethyl)amino]cycloalkanecarboxamides (3a–f) were prepared via adopting Strecker synthesis on the proper cycloalkanone followed by partial hydrolysis of the obtained nitrile functionality and subsequent N-cyanomethylation. Compounds 3a–f were subjected to complete nitrile hydrolysis to give the respective carboxylic acid derivatives 4a–f which were cyclized under mild conditions to give the spiro compounds 5a–f. Ultimately, compounds 5a–f were alkylated or aralkylated to give the target compounds 6a–i and 6m–u. On the other hand, compounds 6j–l and 6v–x were synthesized from the intermediates 5a–f through alkylation, dehydration and finally tetrazole ring formation. Anticonvulsant screening of the target compounds 6a–x revealed that compound 6g showed an ED50 of 0.0043 mmol/kg in the scPTZ screen, being about 14 and 214 fold more potent than the reference drugs, Phenobarbital (ED50 = 0.06 mmol/kg) and Ethosuximide (ED50 = 0.92 mmol/kg), respectively. Compound 6e exhibited an ED50 of 0.019 mmol/kg, being about 1.8 fold more potent than that of the reference drug, Diphenylhydantoin (ED50 = 0.034 mmol/kg) in the MES screen. Interestingly, all the test compounds 6a–x did not show any minimal motor impairment at the maximum administered dose in the neurotoxicity screen. PMID:25250910

  3. Covariantly constant curvature tensors and D=3, N=4, 5, 8 Chern-Simons matter theories

    NASA Astrophysics Data System (ADS)

    Chen, Fa-Min

    2012-03-01

    We construct some examples of D=3, N=4 GW theory and N=5 superconformal Chern-Simons matter theory by using the covariantly constant curvature of a quaternionic-Kahler manifold to construct the symplectic 3-algebra in the theories. Comparing with the previous theories, the N=4, 5 theories constructed in this way possess a local Sp(2n) symmetry and a diffeomorphism symmetry associated with the quaternionic-Kahler manifold. We also construct a generalized N=8 BLG theory by utilizing the dual curvature operator of a maximally symmetric space of dimension 4 to construct the Nambu 3-algebra. Comparing with the previous N=8 BLG theory, the theory has a diffeomorphism invariance and a local SO(4) invariance associated with the symmetric space.

  4. A Novel Monomeric Tin(II) Phosphate, [N(C 2H 5NH 3) 3] 3+[Sn(PO 4)(HPO 4)] 34H 2O, Connected through Hydrogen Bonding

    NASA Astrophysics Data System (ADS)

    Ayyappan, S.; Cheetham, A. K.; Natarajan, Srinivasan; Rao, C. N. R.

    1998-08-01

    The tin(II) phosphate, [N(C 2H 5NH 3) 3] 3+[Sn(PO 4)(HPO 4)] 3-4H 2O, contains monomeric Sn 2(PO 4) 2(HPO 4) 2units which form a hydrogen-bonded network with the TREN amine (TREN=N(C 2H 5NH 3) 3+3); triclinic, space group P1 (no. 2), a=9.579(1), b=10.507(1), c=10.976(1) Å; α=72.93(1)°, β=78.03(1)°, γ=69.82(1)°, V=984.2(1) Å 3, Z=2. The Sn 2P 2O 4core of this unit is a common structural feature of open-framework tin phosphates and may play a role as a building block for this class of materials.

  5. Interactions of antagonists with subtypes of inositol 1,4,5-trisphosphate (IP3) receptor

    PubMed Central

    Saleem, Huma; Tovey, Stephen C; Molinski, Tedeusz F; Taylor, Colin W

    2014-01-01

    BACKGROUND AND PURPOSE Inositol 1,4,5-trisphosphate receptors (IP3Rs) are intracellular Ca2+ channels. Interactions of the commonly used antagonists of IP3Rs with IP3R subtypes are poorly understood. EXPERIMENTAL APPROACH IP3-evoked Ca2+ release from permeabilized DT40 cells stably expressing single subtypes of mammalian IP3R was measured using a luminal Ca2+ indicator. The effects of commonly used antagonists on IP3-evoked Ca2+ release and 3H-IP3 binding were characterized. KEY RESULTS Functional analyses showed that heparin was a competitive antagonist of all IP3R subtypes with different affinities for each (IP3R3 > IP3R1 ≥ IP3R2). This sequence did not match the affinities for heparin binding to the isolated N-terminal from each IP3R subtype. 2-aminoethoxydiphenyl borate (2-APB) and high concentrations of caffeine selectively inhibited IP3R1 without affecting IP3 binding. Neither Xestospongin C nor Xestospongin D effectively inhibited IP3-evoked Ca2+ release via any IP3R subtype. CONCLUSIONS AND IMPLICATIONS Heparin competes with IP3, but its access to the IP3-binding core is substantially hindered by additional IP3R residues. These interactions may contribute to its modest selectivity for IP3R3. Practicable concentrations of caffeine and 2-APB inhibit only IP3R1. Xestospongins do not appear to be effective antagonists of IP3Rs. PMID:24628114

  6. 3-nitro-1,2,4-triazol-5-one: A less sensitive explosive

    DOEpatents

    Lee, Kien-Yin; Coburn, M.D.

    1987-01-30

    A less sensitive explosive, 3-nitro-1,2,4-triazol-5-one. The compound 3-nitro--1,2,4-triazol-5-one (NTO) has a crystal density of 1.93 g/cm/sup 3/ and calculated detonation velocity and pressure equivalent to those of RDX. It can be prepared in high yield from inexpensive starting materials in a safe synthesis. Results from initial small-scale sensitivity tests indicate that NTO is less sensitive than RDX and HMX in all respects. A 4.13 cm diameter, unconfined plate-dent test at 92% of crystal density gave the detonation pressure predicted for NTO by the BKW calculation. 3 tabs.

  7. Sr(4 + n)Mn(3+)(4)Mn(4+)(n)O(10 + 3n): a new homologous series of oxygen-vacancy-ordered perovskites built from Mn(3+)O(5) pyramids and Mn(4+)O(6) octahedra.

    PubMed

    Suescun, Leopoldo; Dabrowski, Bogdan

    2008-04-01

    A new homologous series of oxygen-vacancy-ordered perovskites with the formula Sr_{4+n}Mn;{3+}_4Mn;{4+}_nO_{10+3n} is proposed based on the structural trends found for the recently described Sr(4)Mn(4)O(10), Sr(5)Mn(5)O(13) and Sr(7)Mn(7)O(19) compounds. These compounds correspond to n = 0 (Sr(4)Mn;{3+}_4O(10)), n = 1 (Sr(5)Mn;{3+}_4Mn(4+)O(13)) and n = 3 (Sr(7)Mn;{3+}_4Mn;{4+}_3O(19)) members of the series. A linear set of four Mn(3+)O(5) pyramids placed on the ab plane and pointing along the +x, -y, +y, -x directions defines the n = 0 building block for the series. The nth members can be constructed from blocks containing four pyramids and n Mn(4+)O(6) octahedra with 2/m symmetry. Compounds in the related systems CaMnO(x) and LaCuO(x), containing Mn(3+) and Cu(2+) pyramids and Mn(4+) and Cu(3+) octahedra have also been found to be members of the series. The size and charge of the A-site cation and the apical distortion of the pyramidally coordinated B-site cation are shown to be important factors in the stabilization of certain members of the series. A qualitative explanation for the absence of some of the possible members of the series is presented based on these factors.

  8. Effects of 5-HT2B, 5-HT3 and 5-HT4 receptor antagonists on gastrointestinal motor activity in dogs

    PubMed Central

    Morita, Hiroki; Mochiki, Erito; Takahashi, Nobuyuki; Kawamura, Kiyoshi; Watanabe, Akira; Sutou, Toshinaga; Ogawa, Atsushi; Yanai, Mitsuhiro; Ogata, Kyoichi; Fujii, Takaaki; Ohno, Tetsuro; Tsutsumi, Souichi; Asao, Takayuki; Kuwano, Hiroyuki

    2013-01-01

    AIM: To study the effects of 5-hydroxytryptamine (5-HT) receptor antagonists on normal colonic motor activity in conscious dogs. METHODS: Colonic motor activity was recorded using a strain gauge force transducer in 5 dogs before and after 5-HT2B, 5-HT3 and 5-HT4 receptor antagonist administration. The force transducers were implanted on the serosal surfaces of the gastric antrum, terminal ileum, ileocecal sphincter and colon. Test materials or vehicle alone was administered as an intravenous bolus injection during a quiescent period of the whole colon in the interdigestive state. The effects of these receptor antagonists on normal gastrointestinal motor activity were analyzed. RESULTS: 5-HT2B, 5-HT3 and 5-HT4 receptor antagonists had no contractile effect on the fasting canine terminal ileum. The 5-HT3 and 5-HT4 receptor antagonists inhibited phase III of the interdigestive motor complex of the antrum and significantly inhibited colonic motor activity. In the proximal colon, the inhibitory effect was dose dependent. Dose dependency, however, was not observed in the distal colon. The 5-HT2B receptor antagonist had no contractile effect on normal colonic motor activity. CONCLUSION: The 5-HT3 and 5-HT4 receptor antagonists inhibited normal colonic motor activity. The 5-HT2B receptor antagonist had no contractile effect on normal colonic motor activity. PMID:24151388

  9. Temperature dependent structural, vibrational and magnetic properties of K3Gd5(PO4)6.

    PubMed

    Bevara, Samatha; Achary, S Nagabhusan; Mishra, Karuna Kara; Ravindran, T R; Sinha, Anil K; Sastry, P U; Tyagi, Avesh Kumar

    2017-02-22

    Herein we report the evolution of the crystal structure of K3Gd5(PO4)6 in the temperature range from 20 K to 1073 K, as observed from variable temperature X-ray diffraction and Raman spectroscopic studies. K3Gd5(PO4)6 has an open tunnel containing a three dimensional structure built by [Gd5(PO4)6](3-) ions which in turn are formed of PO4 tetrahedra and GdOn (n = 8 and 9) polyhedra. The empty tunnels in the structure are occupied by K(+) ions and maintain charge neutrality in the lattice. Evolution of unit cell parameters with temperature shows a systematic increase with temperature. The average axial thermal expansion coefficients between 20 K and 1073 K are: αa = 10.6 × 10(-6) K(-1), αb = 5.5 × 10(-6) K(-1) and αc = 16.4 × 10(-6) K(-1). The evolution of distortion indices of the various coordination polyhedra with temperature indicates a gradual decrease with increasing temperature, while those of Gd2O9 and K2O8 polyhedra show opposite trends. The overall anisotropy of the lattice thermal expansion is found to be controlled largely by the effect of temperature on GdOn polyhedra and their linkages. Temperature dependent Raman spectroscopic studies indicated that the intensities and wavenumbers of most of the Raman modes decrease continuously with increasing temperature. Anharmonic analyses of Raman modes indicated that the lattice, rigid translation and librational modes have larger contributions towards thermal expansion of K3Gd5(PO4)6 compared to high frequency internal modes. The temperature and field dependent magnetic measurements indicated no long range ordering down to 2 K and the observed effective magnetic moment per Gd(3+) ion and the Weiss constant are 7.91 μB and 0.38 K, respectively.

  10. 3D printing of modified-release aminosalicylate (4-ASA and 5-ASA) tablets.

    PubMed

    Goyanes, Alvaro; Buanz, Asma B M; Hatton, Grace B; Gaisford, Simon; Basit, Abdul W

    2015-01-01

    The aim of this study was to explore the potential of fused-deposition 3-dimensional printing (FDM 3DP) to produce modified-release drug loaded tablets. Two aminosalicylate isomers used in the treatment of inflammatory bowel disease (IBD), 5-aminosalicylic acid (5-ASA, mesalazine) and 4-aminosalicylic acid (4-ASA), were selected as model drugs. Commercially produced polyvinyl alcohol (PVA) filaments were loaded with the drugs in an ethanolic drug solution. A final drug-loading of 0.06% w/w and 0.25% w/w was achieved for the 5-ASA and 4-ASA strands, respectively. 10.5mm diameter tablets of both PVA/4-ASA and PVA/5-ASA were subsequently printed using an FDM 3D printer, and varying the weight and densities of the printed tablets was achieved by selecting the infill percentage in the printer software. The tablets were mechanically strong, and the FDM 3D printing was shown to be an effective process for the manufacture of the drug, 5-ASA. Significant thermal degradation of the active 4-ASA (50%) occurred during printing, however, indicating that the method may not be appropriate for drugs when printing at high temperatures exceeding those of the degradation point. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) of the formulated blends confirmed these findings while highlighting the potential of thermal analytical techniques to anticipate drug degradation issues in the 3D printing process. The results of the dissolution tests conducted in modified Hank's bicarbonate buffer showed that release profiles for both drugs were dependent on both the drug itself and on the infill percentage of the tablet. Our work here demonstrates the potential role of FDM 3DP as an efficient and low-cost alternative method of manufacturing individually tailored oral drug dosage, and also for production of modified-release formulations.

  11. Bifunctional Ag/C3N4.5 composite nanobelts for photocatalysis and antibacterium

    NASA Astrophysics Data System (ADS)

    Lei, Renbo; Jian, Jikang; Zhang, Zhihua; Song, Bo; Wu, Rong

    2016-09-01

    Multiple functions can be achieved in carbon nitride-based composite nanomaterials by tuning their components and structures. Here, we report on a large-scale synthesis of novel bifunctional Ag/C3N4.5 composite nanobelts (CNBs) with efficient photocatalytic and antibacterial activity. The Ag/C3N4.5 CNBs were synthesized in high yield by a two-step route including a homogeneous precipitation process and a subsequent calcination treatment. The structural, morphological, compositional, and spectroscopic characterizations revealed that the Ag/C3N4.5 CNBs are composed of N-deficient melem ultrathin nanobelts and crystalline Ag nanoparticles attached to the surface of the nanobelts with good contact. The band gap of the Ag/C3N4.5 CNBs is determined to be about 3.04 eV. The efficient photocatalytic and antibacterial activities of the composite nanomaterials are verified by testing the degradation of Rhodamine B (RhB) and the inhibition zone to bacterium E. coli. The work provides a facile route to bifunctional carbon nitride-based composites with potential applications in the fields of the environment and biology.

  12. Bifunctional Ag/C3N4.5 composite nanobelts for photocatalysis and antibacterium.

    PubMed

    Lei, Renbo; Jian, Jikang; Zhang, Zhihua; Song, Bo; Wu, Rong

    2016-09-30

    Multiple functions can be achieved in carbon nitride-based composite nanomaterials by tuning their components and structures. Here, we report on a large-scale synthesis of novel bifunctional Ag/C3N4.5 composite nanobelts (CNBs) with efficient photocatalytic and antibacterial activity. The Ag/C3N4.5 CNBs were synthesized in high yield by a two-step route including a homogeneous precipitation process and a subsequent calcination treatment. The structural, morphological, compositional, and spectroscopic characterizations revealed that the Ag/C3N4.5 CNBs are composed of N-deficient melem ultrathin nanobelts and crystalline Ag nanoparticles attached to the surface of the nanobelts with good contact. The band gap of the Ag/C3N4.5 CNBs is determined to be about 3.04 eV. The efficient photocatalytic and antibacterial activities of the composite nanomaterials are verified by testing the degradation of Rhodamine B (RhB) and the inhibition zone to bacterium E. coli. The work provides a facile route to bifunctional carbon nitride-based composites with potential applications in the fields of the environment and biology.

  13. Crystal structure of 1-acetyl-3-(4-methylphenyl)-5-phenyl-4,5-dihydro-1 H-pyrazole

    NASA Astrophysics Data System (ADS)

    Bülbül, H.; Tinmaz, F.; Dege, N.; Özer İlhan, İ.; Sarıpınar, E.

    2014-12-01

    In the title compound, C18H18N2O, the whole molecule is not planar but the phenyl ring systems are planar individually. The central pyrazole ring system is twisted with puckering parameters Q = 0.1610(18) Å and φ = 82.2(6)°. The crystallographic structure is stabilized by C-H⋯N type intramolecular hydrogen bond, generating ring motif R(5).

  14. N-heterocyclic carbene-catalyzed 1,3-dipolar cycloaddition reactions: a facile synthesis of 3,5-di- and 3,4,5-trisubstituted isoxazoles.

    PubMed

    Kankala, Shravankumar; Vadde, Ravinder; Vasam, Chandra Sekhar

    2011-10-26

    A first example of organo-N-heterocyclic carbene (NHC) catalyzed click-type fast 1,3-dipolar cycloaddition of nitrile oxides with alkynes was developed for the regioselective synthesis of 3,5-di- and 3,4,5-trisubstituted isoxazoles. Triethylamine (Et(3)N) was employed as an effective base to generate both nitrile oxide and the organo-NHC catalyst in situ. This catalytic approach was used to attach a variety of substituents, including other biologically active fragments, onto the isoxazole ring to selectively design multinucleus structures. Further, we have also optimized the conditions for Cu(I)-free Sonogashira cross-coupling to obtain internal alkynes in high yields, which were subsequently used in cycloaddition. A catalytic cycle is proposed and the remarkable regiocontrol in the formation of isoxazoles was ascribed to a beneficial zwitterion intermediate developed by the interaction of the strongly nucleophilic organo-NHC catalyst with alkyne followed by nitrile oxide.

  15. 4-Salicylideneamino-3-methyl-1,2,4-triazole-5-thione as a sensor for aniline recognition.

    PubMed

    Kumar, M Saravana; Tamilarasan, R; Sreekanth, A

    2011-07-01

    Tridentate triazole based Schiff base 4-salicylideneamino-3-methyl-1,2,4-triazole-5-thione has been found to selectively detect toxic aromatic amines such as aniline and benzene-1,4-diamine by simple titration techniques like UV-visible, fluorescence spectral studies (PL) and 1H NMR titrations. The Schiff base receptor utilizes, thione sulfur, NH-thione and the phenolic hydroxyl group to form hydrogen bonded adduct of aniline and benzene-1,4-diamine with high binding affinity, followed by a slow removal of the corresponding hydrogens thus providing a promising candidate and an unique receptor for toxic aromatic amines.

  16. Design, synthesis, cytotoxic evaluation and tubulin inhibitory activity of 4-aryl-5-(3,4,5-trimethoxyphenyl)-2-alkylthio-1H-imidazole derivatives.

    PubMed

    Assadieskandar, Amir; Amini, Mohsen; Ostad, Seyed Nasser; Riazi, Gholam Hossein; Cheraghi-Shavi, Tayebe; Shafiei, Bentolhoda; Shafiee, Abbas

    2013-05-15

    A new series of 4-aryl-5-(3,4,5-trimethoxyphenyl)-2-alkylthio-1H-imidazoles were synthesized and their cytotoxic activities in vitro against four different cell lines (HT-29, MCF-7, NIH-3T3, AGS) were evaluated. Compound 6g bearing 3,4,5-trimethoxyphenyl moiety on ring A and 4-methoxy substituent on ring B displayed potent cytotoxic activity against all cell lines. Flow cytometry analysis and microtubule polymerization assay confirmed that cytotoxic activities of this compound were related to inhibitory effect against microtubules polymerization. Molecular modeling studies revealed that compound 6g could strongly bind to the colchicine binding site of α,β-tubulin through hydrogen bond interactions with Thrα179 and Cysβ241.

  17. Solution and solid-supported synthesis of 3,4,5-trisubstituted 1,2,4-triazole-based peptidomimetics.

    PubMed

    Boeglin, Damien; Cantel, Sonia; Heitz, Annie; Martinez, Jean; Fehrentz, Jean-Alain

    2003-11-13

    [reaction: see text] 3,4,5-Trisubstituted 1,2,4-triazoles were synthesized in solution from various thioamides and hydrazides in smooth experimental conditions leading to peptidomimetic scaffolds. This strategy was found to be compatible with the usual peptide synthesis protecting groups. This methodology was then applied on solid support by anchoring alpha-amino acids through their amino function to an activated carbonate resin.

  18. Proton Relaxation in 1, 3, 5-Triamino-2, 4, 6-Trinitrobenzene (TATB).

    DTIC Science & Technology

    1980-06-16

    AD-AO? 209 NAVAL RESEARCH LAB WASHINGTON DC F/G 7/4 PROTON RELAXATION IN 1. 3, 5-TRIAMINO-2, 4. 6-TRINITROBENZENE C-ETC(Ul~JUN A0 A N GARROWAY , H A...TATB) 1 April - 31 September 1979 S. PERFORMING ORG. REPORT NUMBER 7. AUTHOR(a) S. CONTRACT OR GRANT NUMBER(@) A.N. Garroway and H.A. Resing DE-AP-03

  19. 3. Credit WCT. Original 4"x5" black and white negative is ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    3. Credit WCT. Original 4"x5" black and white negative is housed in the JPL Archives, Pasadena, California. This view of the vibrator shows a large mounted ATS (Advanced Technology Satellite) motor. Accelerometer instrumentation has been added. JPL caption reads "C-210E Vibration Exciter ATS Accelerometer Installation on Q4TX AXIS" (JPL negative no. 384-5848B, 31 March 1966). - Jet Propulsion Laboratory Edwards Facility, Test Stand G, Edwards Air Force Base, Boron, Kern County, CA

  20. 4. PART 1 OF 3 PART PANORAMA WITH NOS. CA265J5 ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    4. PART 1 OF 3 PART PANORAMA WITH NOS. CA-265-J-5 AND CA-265-J-6 OF FIGUEROA STREET AND LOS ANGELES RIVER VIADUCTS. NOTE TUNNEL NO.1 NORTH PORTAL AT LEFT REAR. LOOKING 268°W. - Arroyo Seco Parkway, Figueroa Street Viaduct, Spanning Los Angeles River, Los Angeles, Los Angeles County, CA

  1. 5. PART 2 OF 3 PART PANORAMA WITH NOS. CA265J4 ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    5. PART 2 OF 3 PART PANORAMA WITH NOS. CA-265-J-4 AND CA-265-J-6 OF FIGUEROA STREET AND LOS ANGELES RIVER VIADUCTS. LOOKING 308°W. - Arroyo Seco Parkway, Figueroa Street Viaduct, Spanning Los Angeles River, Los Angeles, Los Angeles County, CA

  2. Palladium-catalyzed phosphonylation: synthesis of C3-, C4-, and C5-phosphonylated pyrazoles.

    PubMed

    Tran, Gaël; Gomez Pardo, Domingo; Tsuchiya, Tomoki; Hillebrand, Stefan; Vors, Jean-Pierre; Cossy, Janine

    2013-11-01

    A palladium-catalyzed cross-coupling between 3-, 4-, and 5-halo-pyrazoles and H-phosphonates, H-phosphinates, and secondary phosphine oxides has been developed. This coupling reaction constitutes the first general method allowing the introduction of a great diversity of phosphorus substituents on the different carbons of the pyrazole ring in a one-step process.

  3. 5. 3/4 VIEW OF BRIDGE FROM THE WEST BANK OF ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    5. 3/4 VIEW OF BRIDGE FROM THE WEST BANK OF THE IOWA RIVER, LOOKING SOUTHWEST. PIERS FROM THE OLD BENTON STREET BRIDGE CAN BE SEEN IN THE WATER TO THE LEFT OF THE BRIDGE Harms - Benton Street Bridge, Spanning Iowa River at Benton Street, Iowa City, Johnson County, IA

  4. Vapor phase growth of group 3, 4, and 5 compounds by HCl transport of elements

    NASA Technical Reports Server (NTRS)

    Tyagi, R. C.; Debnam, W. J., Jr.; Mcnear, M. F.; Crouch, R. K.; Breckenridge, R. A.

    1973-01-01

    Technique has been devised for vapor-phase epitaxial growth of group 3, 4, and 5 binary, ternary, or quaternary compounds by HCl transport of the constituent elements or dopants. Technique uses all the constituents of the alloy system in their elemental form. Transport of these elements by an HCl + H2 carrier gas facilitates their transport as subchlorides.

  5. Guidelines for Health Assessment and Intervention Techniques for 3, 4, and 5 Year Old Children.

    ERIC Educational Resources Information Center

    Bentley, Judy K.

    These guidelines were developed to help registered nurses identify preschoolers with potential handicaps in the course of health assessments. Contents include guidelines on 3-, 4-, and 5-year-olds. Contents are organized within age levels in terms of functioning levels and anticipatory guidance. Functional areas covered include physical,…

  6. Regulation of histamine- and UTP-induced increases in Ins(1,4,5)P3, Ins (1,3,4,5)P4 and Ca2+ by cyclic AMP in DDT1 MF-2 cells.

    PubMed

    Sipma, H; Duin, M; Hoiting, B; den Hertog, A; Nelemans, A

    1995-01-01

    1. Stimulation of P2U-purinoceptors with UTP or histamine H1-receptors with histamine gave rise to the formation of inositol 1,4,5-trisphosphate (Ins(1,4,5)P3) and inositol 1,3,4,5-tetrakisphosphate (Ins(1,3,4,5)P4) in DDT1 MF-2 smooth muscle cells. 2. Stimulation of P2U-purinoceptors or histamine H1-receptors caused an increase in cytoplasmic Ca2+, consisting of an initial peak, representing the release of Ca2+ from internal stores and a sustained phase representing Ca2+ influx. 3. The P2U-purinoceptor-mediated Ca(2+)-entry mechanism was more sensitive to UTP than Ca(2+)-mobilization (EC50: 3.3 microM +/- 0.4 microM vs 55.1 microM +/- 9.2 microM), in contrast to these processes activated by histamine H1-receptors (EC50: 5.8 microM +/- 0.6 microM vs 3.1 microM +/- 0.5 microM). 4. Pre-stimulation of cells with several adenosine 3':5'-cyclic monophosphate (cyclic AMP) elevating agents, reduced the histamine H1-receptor-mediated formation of Ins(1,4,5)P3 and Ins(1,3,4,5)P4. Forskolin completely inhibited Ins(1,4,5)P3 formation (IC50: 158 +/- 24 nM) whereas Ins(1,3,4,5)P4 formation was inhibited by only 45% (IC50: 173 +/- 16 nM). The P2U-purinoceptor-mediated production of these inositol phosphates was not affected by cyclic AMP. 5. Forskolin and isoprenaline reduced the histamine-induced increase in cytoplasmic Ca2+, as measured in Ca2+ containing medium and in nominally Ca(2+)-free medium but did not change the UTP-induced increase in cytoplasmic Ca2+. 6. These results clearly demonstrate that cyclic AMP differentially regulates components of the histamine induced phospholipase C signal transduction pathway. Furthermore, cyclic AMP does not affect the phospholipase C pathway activated by stimulation of P2U-purinoceptors in DDT1 MF-2 cells.

  7. Zincoberaunite, ZnFe3+ 5(PO4)4(OH)5ṡ6H2O, a new mineral from the Hagendorf South pegmatite, Germany

    NASA Astrophysics Data System (ADS)

    Chukanov, Nikita V.; Pekov, Igor V.; Grey, Ian E.; Price, Jason R.; Britvin, Sergey N.; Krzhizhanovskaya, Maria G.; Kampf, Anthony R.; Dünkel, Bernhard; Keck, Erich; Belakovskiy, Dmitry I.; MacRae, Colin M.

    2016-11-01

    The new mineral zincoberaunite, ideally ZnFe3+ 5(PO4)4(OH)5·6H2O, the Zn analogue of beraunite, is found in the Hagendorf South granitic pegmatite, Hagendorf, Bavaria, Germany, in two associations: (1) with potassium feldspar, quartz, jungite, phosphophyllite and mitridatite (the holotype) and (2) with flurlite, plimerite, Zn-bearing beraunite, schoonerite, parascholzite/scholzite, robertsite and altered phosphophyllite (the cotype). Zincoberaunite occurs as radial or randomly oriented aggregates of flexible fibers up to 1.5 mm long and up to 3 μm thick. D calc is 2.92 g/cm3 for the holotype and 2.94 g/cm3 for the cotype. Zincoberaunite is optically biaxial (-), α = 1.745(5), β = 1.760(5), γ = 1.770(5), 2V meas = 80(5)°. Chemical composition of the holotype (electron probe microanalyser; H2O by gas chromatography of ignition products) is: MgO 0.28 wt%, CaO 0.47 wt%, ZnO 7.36 wt%, Al2O3 0.88 wt%, Fe2O3 42.42 wt%, P2O5 31.63 wt%, H2O 16.2 wt%, total 101.1 wt%. The empirical formula calculated on the basis of 27 oxygen atoms per formula unit is (Zn0.83Ca0.08Mg0.06)∑0.97(Fe3+ 4.88Al0.16)∑5.04(PO4)4.09(OH)4.78 · 5.86H2O. Zincoberaunite is monoclinic, space group C2/c; refined unit cell parameters (for the holotype at room temperature and the cotype at 100 K, respectively) are: a 20.837(2) and 20.836(4), b 5.1624(4) and 5.148(1), c 19.250(1) and 19.228(4) Å, β 93.252(5) and 93.21(3)°, V 2067.3(3) and 2059.2(7) Å3, Z = 4. The crystal structure of the holotype specimen has been refined by the Rietveld method (R p = 0.30 %; R B = 0.18 %) whereas the structure of the cotype has been solved from the single crystal data and refined to R 1 = 0.056 based on 1900 unique reflections with I > 2σ(I). The strongest reflections of the powder X-ray diffraction pattern of the holotype specimen [(d, Å) (I, %) (hkl)] are: 10.37 (100) (200), 9.58 (32) (002), 7.24 (26) (20-2), 4.817 (22) (111), 4.409 (13) (112), 3.483 (14) (11-4, 600), 3.431 (14) (404), 3.194 (15) (006, 31-4

  8. Spectroscopic and laser properties of Er(3+):Yb(3+):LuAl(3)(BO(3))(4) crystal at 1.5-1.6 microm.

    PubMed

    Chen, Yujin; Lin, Yanfu; Huang, Jianhua; Gong, Xinghong; Luo, Zundu; Huang, Yidong

    2010-06-21

    An Er(3+):Yb(3+):LuAl(3)(BO(3))(4) crystal doped with 24.1 at.% Yb(3+) and 1.1 at.% Er(3+) ions was grown by the flux method. The polarized spectroscopic properties related to the operation of 1.5-1.6 microm laser of the crystal were evaluated at room temperature. The laser properties of a 0.7-mm-thick, c-cut crystal were investigated in diode-end-pumped hemispherical and plano-plano cavities, respectively. Compared with those of Er(3+):Yb(3+):YAl(3)(BO(3))(4) crystal obtained under similar experimental conditions, higher maximum output peak power, higher slope efficiency, and lower threshold were achieved in the Er(3+):Yb(3+):LuAl(3)(BO(3))(4) crystal.

  9. 2,2,6,6-Tetra-bromo-3,4,4,5-tetra-meth-oxy-cyclo-hexa-none.

    PubMed

    Faizi, Md Serajul Haque; Mashrai, Ashraf; Shahid, M

    2014-07-01

    In the title compound, C10H14Br4O5, synthesized from the meth-oxy Schiff base N-(pyridin-2-ylmeth-yl)meth-oxy-aniline and mol-ecular bromine, the cyclo-hexa-none ring has a chair conformation with one of the four meth-oxy groups equatorially orientated with respect to the carbonyl group and the others axially orientated. The C-Br bond lengthsvary from 1.942 (4) to1.964 (4) Å. In the crystal, weak C-H⋯Ocarbon-yl hydrogen-bonding inter-actions generate chains extending along the b-axis direction. Also present in the structure are two short inter-molecular Br⋯Ometh-oxy inter-actions [3.020 (3) and 3.073 (4) Å].

  10. Sol-gel synthesis and luminescence of unexpected microrod crystalline Ca 5La 5(SiO 4) 3(PO 4) 3O 2:Dy 3+ phosphors employing different silicate sources

    NASA Astrophysics Data System (ADS)

    Yan, Bing; Huang, Honghua

    2007-08-01

    Ca5La5(SiO4)3(PO4)3O2 doped with Dy3+ were synthesized by sol-gel technology with hybrid precursor employed four different silicate sources, 3-aminopropyl-trimethoxysilane (APMS), 3-aminopropyl-triethoxysilane (APES), 3-aminopropyl-methyl-diethoxysilane (APMES) and tetraethoxysilane (TEOS), respectively. The SEM diagraphs show that there exist some novel unexpected morphological structures of microrod owing to the crosslinking reagents than TEOS as silicate source for their amphipathy template effect. X-ray pictures confirm that Ca5La5(SiO4)3(PO4)3O2:Dy3+ compound is formed by a pure apatitic phase. The Dy3+ ions could emit white light in Ca5La5(SiO4)3(PO4)3O2 compound, and the ratio of Y/B is 1.1, when the Dy3+ doped concentration is 1.0 mol%.

  11. A single crystal X-ray and HRTEM study of new series of compounds DyCu x ( x=4.5, 4 and 3.5)

    NASA Astrophysics Data System (ADS)

    Černý, R.; Guénée, L.; Wessicken, R.

    2003-08-01

    A series of monoclinic compounds DyCu x ( x=4.5,4 and 3.5) is described. It is constructed from structural blocks AB5 (cubic AuBe 5 structure type) and AB2 (cubic MgCu 2 structure type) by stacking nAB5+ AB2 and giving the compositions A2B7, AB4, A4B17, A5B22, A6B27,…, AB5. The resulting monoclinic superstructures can be derived from the cubic AuBe 5 type by introducing planar defects parallel to { hhh} that lead to a nearly orthogonal ≈( n+2)×( n+2)×( n+2-0.5) supercells. The present series is analogous to the monoclinic-hexagonal-trigonal-orthorhombic series An+1 B5 n+2 obtained by the stacking ( n-1) AB5+ A2B7 where AB5 is of the hexagonal CaCu 5 structure type and A2B7 is of the monoclinic Zr 2Ni 7 structure type.

  12. Synthesis and Thermal Decomposition Mechanism of the Energetic Compound 3,5-Dinitro-4-nitroxypyrazole

    NASA Astrophysics Data System (ADS)

    Feng, Xiao-Qin; Cao, Duan-Lin; Cui, Jian-Lan

    2016-07-01

    A novel energetic material, 3,5-dinitro-4-nitroxypyrazole (DNNP), was synthesized via nitration and nucleophilic substitution reaction using 4-chloropyrazole as raw material. The structure of DNNP was characterized by Fourier transform infrared (FTIR), nuclear magnetic resonance (NMR), and elemental analysis. Its detonation properties were calculated and compared with those of other commonly used energetic compounds. The thermal decomposition mechanism of DNNP was studied by means of thermogravimetry and differential scanning calorimetry coupled with a mass spectrometry (DSC-MS). The results show that the detonation properties of DNNP were better than those of TNT and comparable to those of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). In addition, the thermal decomposition mechanism of DNNP was supposed. Initially, the O-NO2 bond was broken, thereby producing a nitropyrazole oxygen radical. Subsequently, the nitropyrazole oxygen radical was decomposed by free radical cleavage of nitro or isomerized to nitritepyrazole and subsequently decomposed by free radical cleavage of the nitroso group. Finally, pyrazole ring fission occurred and produced N2, NO, N2O, and CO2.

  13. VizieR Online Data Catalog: 3XMM-DR4 QSO candidates at 35.5 (Khorunzhev+, 2016)

    NASA Astrophysics Data System (ADS)

    Khorunzhev, G. A.; Burenin, R. A.; Mescheryakov, A. V.; Sazonov, S. Yu.

    2016-03-01

    The catalog of X-ray selected (3XMM-DR4) quasar candidates with photometric redshifts 2.755.5. The photometric redshifts have been determined using SDSS, 2MASS and WISE photometry. Known spectroscopic redshifts from the Half Million Quasars catalogue (Flesch, 2015, Cat. VII/273) and the SDSS spectroscopic programm (Alam et al., 2015ApJS..219...12A) are also included. table1.dat lists objects with photometric redshifts 2.75.5. table2.dat lists known spectroscopic z>3 quasars from 3XMM-DR4 that have not been selected by our algorithm. (2 data files).

  14. Accelerators (4/5)

    ScienceCinema

    None

    2016-07-12

    1a) Introduction and motivation 1b) History and accelerator types 2) Transverse beam dynamics 3a) Longitudinal beam dynamics 3b) Figure of merit of a synchrotron/collider 3c) Beam control 4) Main limiting factors 5) Technical challenges Prerequisite knowledge: Previous knowledge of accelerators is not required.

  15. Thermally stable compositions including 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt

    DOEpatents

    Hiskey, Michael A.; Huynh, My Hang

    2010-01-26

    An explosive formulation including 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt and a high temperature binder is disclosed together with a process of preparing 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt.

  16. Synthesis of 5-chloroformycin A, 5-chloro-2'-deoxyformycin A and certain related 5,7-disubstituted 3-beta-D-ribofuranosylpyrazolo[4,3-d] pyrimidines from formycin A.

    PubMed Central

    Upadhya, K G; Sanghvi, Y S; Robins, R K; Revankar, G R; Ugarkar, B G

    1986-01-01

    A facile synthesis of 7-amino-5-chloro-3-beta-D-ribofuranosylpyrazolo [4,3-d]pyrimidine (5-chloroformycin A, 6), 7-amino-5-chloro-3-(2-deoxy-beta-D-erythro-pentofuranosyl) pyrazolo [4,3-d]-pyrimidine (5-chloro-2'-deoxyformycin A, 13) and certain related 5,7-disubstituted pyrazolo[4,3-d]pyrimidine ribonucleosides is described starting with formycin A. Thiation of tri-O-acetyloxoformycin B (4b) with phosphorus pentasulfide, followed 3-beta-D-ribofuranosyl-7-thioxopyrazolo[4,3-d] pyrimidin-5(1H,4H,6H)-one (3b) in excellent yield. Chlorination of 4b with either phosphorus oxychloride or phenyl phosphonicdichloride furnished the key intermediate 5,7-dichloro-3-(2,3, 5-tri-O-acetyl-beta-D-ribofuranosyl)pyrazolo[4,3-d]pyrimidine (5a), which on deacetylation afforded 5,7-dichloro-3-beta-D-ribofuranosylpyrazolo [4,3-d]pyrimidine (5b). Ammonolysis of 5a with liquid ammonia gave 6, whereas with MeOH/NH3, a mixture of 6 and 7-methoxy-5-chloro-3-beta-D-ribofuranosylpyrazolo[4,3-d]pyrimidine (7) was obtained. Reaction of 6 with lithium azide and subsequent hydrogenation afforded 5-aminoformycin A (10). Treatment of 5a with thiourea gave 5-chloro-3-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl) pyrazolo[4,3-d]pyrimidine-7(1H,6H)-thione (8a), which on further reaction with sodium hydrosulfide furnished 3-beta-D-ribofuranosylpyrazolo [4,3-d]pyrimidine-5,7(1H,4H,6H)-dithione (11). The four-step deoxygenation procedure using phenoxythiocarbonylation of the 2'-hydroxy group of the 3', 5'-protected 6 gave 5-chloro-2'-deoxyformycin A (13). PMID:3951995

  17. Novel H5 clade 2.3.4.4 reassortant (H5N1) virus from a green-winged teal in Washington, USA.

    USGS Publications Warehouse

    Kim Torchetti, Mia; Killian, Mary-Lea; Dusek, Robert J.; Pedersen, Janice C.; Hines, Nichole; Bodenstein, Barbara L.; White, C. LeAnn; Ip, Hon S.

    2015-01-01

    Eurasian (EA)-origin H5N8 clade 2.3.4.4 avian influenza viruses were first detected in North America during December 2014. Subsequent reassortment with North American (AM) low-pathogenic wild-bird-origin avian influenza has generated at least two reassortants, including an EA/AM H5N1 from an apparently healthy wild green-winged teal, suggesting continued ongoing reassortment.

  18. DFT study on energetic tetrazolo-[1,5-b]-1,2,4,5-tetrazine and 1,2,4-triazolo-[4,3-b]-1,2,4,5-tetrazine derivatives.

    PubMed

    Wei, Tao; Zhu, Weihua; Zhang, Jingjing; Xiao, Heming

    2010-07-15

    The heats of formation (HOFs) for a series of tetrazolo-[1,5-b]-1,2,4,5-tetrazine (TETZ) and 1,2,4-triazolo-[4,3-b]-1,2,4,5-tetrazine (TTZ) derivatives were studied by using density functional theory. The results show that the substitution of the -N(3) or -N(NO(2))(2) group in the TETZ or TTZ ring extremely enhances its HOF values. For monosubstituted case, attachment of a substituent to position 8 in the TETZ or TTZ ring will increase its energy gaps except for the derivatives with the -NO(2) group. It is also found that the energy gap of TTZ can be tuned by incorporating a substituent into different positions in the parent ring. The substitution of the -NH(2) group in the TETZ ring is favorable for enhancing its thermal stability. For the TTZ ring, different substituted positions and number of the substituent might affect its thermal stability. The calculated detonation properties indicate that incorporating the -NO(2), -NF(2), -ONO(2), or -N(NO(2))(2) group into the TETZ or TTZ ring is very helpful for enhancing its detonation performance. Considered the detonation performance and thermal stability, four derivatives may be regarded as the promising candidates of high-energy density materials (HEDMs).

  19. Quantitation of N-(3,5-dichloropyrid-4-yl)-3-cyclopentyloxy-4-methoxybenzamide and 4-amino-3,5-dichloropyridine in rat and mouse plasma by LC/MS/MS.

    PubMed

    Cassidy, K C; Muc, M; Hsu, R; Jayyosi, Z; Marietta, M P

    2000-06-01

    The metabolism of N-(3,5-dichloropyrid-4-yl)-3-cyclopentyloxy-4-methoxybenzamide (RP73401), a phosphodiesterase IV (PDE IV) inhibitor is extensive (unpublished); however, until recently, studies for this compound did not report 4-amino-3,5-dichloropyridine (ADCP) as a metabolite either in vitro or in vivo. This prompted a reinvestigation into the metabolism of RP73401 in rats and mice using mass spectrometry. The results of the reinvestigation confirmed that 4-amino-3,5-dichloropyridine was formed via the metabolism of RP73401 both in vitro and in vivo. In order to further investigate RP73401 hydrolysis in vivo, a liquid chromatography/mass spectrometry assay was developed and validated for the simultaneous determination of RP73401 and ADCP in rat and mouse plasma. The method used Waters Oasis HLB brand solid phase extraction cartridges to isolate the analytes (RP73401 and ADCP) and internal standard from the plasma. HPLC chromatographic separation was achieved using a Zorbax SB C18 HPLC column and detection was accomplished using positive ion atmospheric pressure chemical ionization tandem mass spectroscopy in multiple reaction monitoring (MRM) mode. The assay was developed and validated over the range of 0.5-100 ng ml(-1) for RP73401 and 5-500 ng ml(-1) for ADCP using 0.050 ml of plasma. The assay proved to be sensitive, accurate, precise and specific for RP73401 and ADCP. Intraday and interday quality control results routinely showed accuracy and precision to be within +/- 20%. This LC/MS/MS method was subsequently employed to investigate the hydrolysis of RP73401 in the rat and mouse, and determine the effects of tri-o-tolyl phosphate (TOTP, a carboxylesterase inhibitor) preadministration on the hydrolysis reaction in the rat.

  20. 2-[4-Acetyl-5-(biphenyl-4-yl)-4,5-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate

    PubMed Central

    Yehye, Wagee A.; Ariffin, Azhar; Rahman, Noorsaadah Abdul; Ng, Seik Weng

    2010-01-01

    In the title mol­ecule, C24H20N2O4, the five-membered oxadiazole ring is nearly planar (r.m.s. deviation = 0.053 Å) and the phenyl ring of the biphenyl unit attached to it forms a dihedral angle of 73.2 (1)°; the other phenyl ring is close to coplanar with the oxadiazole ring [dihedral angle = 6.2 (2)°]. PMID:21580697

  1. Synthesis, Antimicrobial and Antiinflammatory Activity of 2,5-Disubstituted-1,3,4-oxadiazoles

    PubMed Central

    Nagalakshmi, G.

    2008-01-01

    In the present study, 2,5-disubstituted-1,3,4-oxadiazoles (3a-o) have been synthesized by the condensation of 4-methoxybenzohydrazide (1) with different aromatic acids (2a-o) in presence of phosphoryl chloride. The structural assignment of this compound (3a-o) has been made on the basis of elemental analysis, UV, IR, 1H NMR and mass spectral data. The synthesized compounds were screened for their in vitro growth inhibiting activity against different strains of bacteria and fungi viz., Staphylococcus aureus, Bacillus subtilis, Bacillus megaterium, Escherichia coli, Pseudomonas aeruginosa, Shigella dysenteriae, Candida albicans, Aspergillus niger and Aspergillus flavus were compared with the standard antibiotics such as chloramphenicol (50 μg/ml) and griseofulvin (50 μg/ml) using well agar diffusion technique. Compounds 3e, 3g, 3h and 3m exhibits highest antibacterial activity and compounds 3d, 3g and 3h showed better antifungal activity. The synthesized compounds (3a-o) were screened for their in vitro antiinflammatory activity against carrageenan-induced rat paw oedema. Compounds 3f and 3i were found to be most active compound of this series, which shows 46.42% and 50% inflammation inhibitory activity, whereas standard drug phenylbutazone exhibit 53.57% antiinflammatory activity at a dose of 50 mg/kg po. PMID:20390080

  2. Magnetic and natural optical activity of f- f transitions in multiferroic Nd0.5Gd0.5Fe3(BO3)4

    NASA Astrophysics Data System (ADS)

    Malakhovskii, A. V.; Sukhachev, A. L.; Leont'ev, A. A.; Temerov, V. L.

    2016-05-01

    Spectra of absorption, magnetic circular dichroism, and natural circular dichroism of the f-f transitions 4 I 9/2 → 4 F 3/2, 2 H 9/2 + 4 F 5/2, 4 S 3/2 + 4 F 7/2, 2 G 7/2 + 4 G 5/2, 2 K 13/2 + 4 G 7/2, and 4 G 9/2 in the Nd3+ ions in the Nd0.5Gd0.5Fe3(BO3)4 crystal have been measured as a function of the temperature in the interval of 90-300 K. Temperature dependences of the magneto-optical activity (MOA) and natural optical activity (NOA) of the transitions have been obtained. It has been found that, in contrast to allowed transitions, the temperature dependence of the MOA of the f-f transitions does not obey the Curie-Weiss law and the NOA depends on temperature. The NOA of some transitions changes the sign with variation in temperature. These phenomena have been explained by the presence of three contributions to the allowance of the f-f transitions, which lead to three contributions of different signs to the MOA and NOA. The range of the MOA of the f-f transitions in the Nd3+ ion has been predicted theoretically and confirmed experimentally.

  3. A human-mouse chimera of the alpha3alpha4alpha5(IV) collagen protomer rescues the renal phenotype in Col4a3-/- Alport mice.

    PubMed

    Heidet, Laurence; Borza, Dorin-Bogdan; Jouin, Mélanie; Sich, Mireille; Mattei, Marie-Geneviève; Sado, Yoshikazu; Hudson, Billy G; Hastie, Nicholas; Antignac, Corinne; Gubler, Marie-Claire

    2003-10-01

    Collagen IV is a major structural component of basement membranes. In the glomerular basement membrane (GBM) of the kidney, the alpha3, alpha4, and alpha5(IV) collagen chains form a distinct network that is essential for the long-term stability of the glomerular filtration barrier, and is absent in most patients affected with Alport syndrome, a progressive inherited nephropathy associated with mutation in COL4A3, COL4A4, or COL4A5 genes. To investigate, in vivo, the regulation of the expression, assembly, and function of the alpha3alpha4alpha5(IV) protomer, we have generated a yeast artificial chromosome transgenic line of mice carrying the human COL4A3-COL4A4 locus. Transgenic mice expressed the human alpha3 and alpha4(IV) chains in a tissue-specific manner. In the kidney, when expressed onto a Col4a3(-/-) background, the human alpha3(IV) chain restored the expression of and co-assembled with the mouse alpha4 and alpha5(IV) chains specifically at sites where the human alpha3(IV) was expressed, demonstrating that the expression of all three chains is required for network assembly. The co-assembly of the human and mouse chains into a hybrid network in the GBM restores a functional GBM and rescues the Alport phenotype, providing further evidence that defective assembly of the alpha3-alpha4-alpha5(IV) protomer, caused by mutations in any of the three chains, is the pathogenic mechanism responsible for the disease. This line of mice, humanized for the alpha3(IV) collagen chain, will also provide a valuable model for studying the pathogenesis of Goodpasture syndrome, an autoimmune disease caused by antibodies against this chain.

  4. PPIP5K1 modulates ligand competition between diphosphoinositol polyphosphates and PtdIns(3,4,5)P3 for polyphosphoinositide-binding domains.

    PubMed

    Gokhale, Nikhil A; Zaremba, Angelika; Janoshazi, Agnes K; Weaver, Jeremy D; Shears, Stephen B

    2013-08-01

    We describe new signalling consequences for PPIP5K1 (diphosphoinositol pentakisphosphate kinase type 1)-mediated phosphorylation of InsP6 and 5-InsP7 to 1-InsP7 and InsP8. In NIH 3T3 cells, either hyperosmotic stress or receptor activation by PDGF (platelet-derived growth factor) promoted translocation of PPIP5K1 from the cytoplasm to the plasma membrane. The PBD1 (polyphosphoinositide-binding domain) in PPIP5K1 recapitulated that translocation. Mutagenesis of PBD1 to reduce affinity for PtdIns(3,4,5)P3 prevented translocation. Using surface plasmon resonance, we found that PBD1 association with vesicular PtdIns(3,4,5)P3 was inhibited by InsP6 and diphosphoinositol polyphosphates. However, the inhibition by PPIP5K1 substrates (IC50: 5-InsP7=5 μM and InsP6=7 μM) was substantially more potent than that of the PPIP5K1 products (IC50: InsP8=32 μM and 1-InsP7=43 μM). This rank order of ligand competition with PtdIns(3,4,5)P3 was also exhibited by the PH (pleckstrin homology) domains of Akt (also known as protein kinase B), GRP1 (general receptor for phosphoinositides 1) and SIN1 (stress-activated protein kinase-interaction protein 1). We propose that, in vivo, PH domain binding of InsP6 and 5-InsP7 suppresses inappropriate signalling ('noise') from stochastic increases in PtdIns(3,4,5)P3. That restraint may be relieved by localized depletion of InsP6 and 5-InsP7 at the plasma membrane following PPIP5K1 recruitment. We tested this hypothesis in insulin-stimulated L6 myoblasts, using mTOR (mechanistic/mammalian target of rapamycin)-mediated phosphorylation of Akt on Ser473 as a readout for SIN1-mediated translocation of mTORC (mTOR complex) 2 to the plasma membrane [Zoncu, Efeyan and Sabatini (2011) Nat. Rev. Mol. Cell Biol. 12, 21-35]. Knockdown of PPIP5K1 expression was associated with a 40% reduction in Ser473 phosphorylation. A common feature of PtdIns(3,4,5)P3-based signalling cascades may be their regulation by PPIP5K1.

  5. Preparation and properties of piperidine salts of 6-hydroxy-4,6-diaryl-5-ethoxycarbonyl-3-cyanopiperidine-2-thiones

    SciTech Connect

    Krauze, A.A.; Liepin'sh, E.E.; Pelcher, Yu.E.; Kalme, Z.A.; Dubur, G.Ya.

    1987-07-01

    Alkylation of piperidine salts of 6-hydroxy-4,6-diaryl-5-ethoxycarbonyl-3-cyanopiperidine-2(1H)-thiones yielded 6-hydroxy-2-alkylthio-4,6-diaryl-5-ethoxycarbonyl-1-3-cyano-3,4,5,6-tetrahydropyridines which were dehydrogenated with the formation of 2-methylthio-1,4- and 4,5-dihydropyridines. The oxidation of the compounds prepared has been studied.

  6. Investigation of the association behaviors between bovine serum albumin and 2-(4-methylphenyl)-3-(N-acetyl)-5-(2,4-dichlorophenoxymethyl)-1,3,4-oxodiazoline.

    PubMed

    Huang, Zhenzhong; Wang, Ruiling; Han, Erwei; Xu, Lifan; Song, Yonghai

    2013-07-01

    The study was designed to examine the interaction between 2-(4-methylphenyl)-3-(N-acetyl)-5-(2,4-dichlorophenoxymethyl)-1,3,4-oxodiazoline (MPNDO) and bovine serum albumin (BSA) under physiological conditions by using fluorescence spectroscopy, ultraviolet absorption spectroscopy, FT-IR spectroscopy and circular dichroism spectroscopy and atomic force microscope. Spectroscopic analysis of the fluorescence emission quenching and ultraviolet absorption revealed that the quenching mechanism of bovine serum albumin by MPNDO was static quenching procedure. The binding constant and binding sites number at different temperatures were measured. The average binding distances between donor (BSA) and acceptor (MPNDO) was estimated to be 1.46 nm (301 K), based on the Föster non-radioactive energy transfer theory. An average size of 3.1 nm had a high proportion and these dots might be ascribed to BSA, some other dots with an average size of 6.6 nm might result from BSA-MPNDO bioconjugates while the average diameter of MPNDO was 1.6 nm, which was reasonable to conclude that one BSA-MPNDO bioconjugates consisted of one BSA and one MPNDO. The thermodynamic parameters, enthalpy change (ΔH), entropy change (ΔS) and free energy change (ΔG) were calculated, which indicated that the action force was mainly van der Waals forces. The data collected through synchronous fluorescence, FT-IR spectroscopy and circular dichroism spectroscopy demonstrated that the conformation of BSA was not affected obviously in the presence of MPNDO.

  7. Synthesis, antityrosinase activity of curcumin analogues, and crystal structure of (1 E,4 E)-1,5-bis(4-ethoxyphenyl)penta-1,4-dien-3-one

    NASA Astrophysics Data System (ADS)

    Chantrapromma, S.; Ruanwas, P.; Boonnak, N.; Chantrapromma, K.; Fun, H.-K.

    2016-12-01

    Five derivatives of curcumin analogue ( R = OCH2CH3 ( 1), R = N(CH3)2 ( 2), R = 2,4,5-OCH3 ( 3), R = 2,4,6-OCH3 ( 4), and R = 3,4,5-OCH3 ( 5)) were synthesized and characterized by 1H NMR, FT-IR and UV-Vis spectroscopy. The synthesized derivatives were screened for antityrosinase activity, and found that 4 and 5 possess such activity. The crystal structure of 1 was determined by single crystal X-ray diffraction: monoclinic, sp. gr. P21/ c, a = 17.5728(15) Å, b = 5.9121(5) Å, c = 19.8269(13) Å, β = 121.155(5)°, Z = 4. The molecule 1 is twisted with the dihedral angle between two phenyl rings being 15.68(10)°. In the crystal packing, the molecules 1 are linked into chains by C-H···π interactions and further stacked by π···π interactions with the centroid-centroid distance of 3.9311(13) Å.

  8. Photometry of Scattered Disk Objects at 3.6 and 4.5 μm

    NASA Astrophysics Data System (ADS)

    Melton, Chad A.; Emery, Joshua P.; Pinilla-Alonso, Noemi; Mommert, Michael; Lejoly, Cassandra; Trilling, David E.

    2016-10-01

    Scattered disk objects (SDO) are some of the most intriguing of the estimated 100,000 icy bodies located in the outer Solar System. SDOs have been gravitationally disturbed and scattered by the orbital migration of Neptune. The surface compositions of these objects provide a window into formation conditions and dynamics of the outer Solar System. Characterization of volatiles and organic materials, in particular, provide important constraints on formation conditions and subsequent surface processing of these objects. We measured fluxes of 38 SDOs at 3.6 and 4.5 μm using the Infrared Array Camera (IRAC) aboard the NASA Spitzer Space Telescope in order to characterize volatiles, silicates, and complex organics on their surfaces. Albedos calculated from these fluxes are combined with broadband albedos from ground-based observations at shorter wavelengths (spanning 0.55 - 2.22 μm) to provide spectrophotometry from 0.5 to 4.5 μm. Much of those ground-based data are from previously published literature. However, we have also conducted new ground-based Y, J, H, K observations of several of the targets. Sizes and visible geometric albedos, which are required to convert IRAC fluxes to geometric albedos, were extracted from published literature when available and computed from absolute magnitudes otherwise. Data were available to construct complete 0.55 to 4.5 μm spectrophotometric curves for 14 SDOs and partial curves for the remaining 24 SDOs. The resulting spectrophotometry of these 38 SDOs indicates a wide range of surface compositions. Several of the SDOs we observed show red visible and near-infrared spectral slopes and strong absorptions at 3.6 and 4.5 μm. These absorption features suggest the presence of complex organics. Other SDOs appear red as well, but show only moderate absorptions at 3.6 and 4.5 μm. Moderate absorption features at these wavelengths may indicate a mixture of H2O ice and refractory material on the surface. Finally, some objects show no

  9. The enthalpies of formation of nesquehonite, MgCO3 * 3H2O, and hydromagnesite, 5MgO * 4CO2 * 5H2O

    USGS Publications Warehouse

    Hemingway, Bruce S.; Robie, Richard A.

    1973-01-01

    The enthalpies of formation, ΔH°f, of nesquehonite, MgCO3 * 3H2O, and hydromagnesite, 5MgO * 4CO2 * 5H2O, have been determined by HCl solution calorimetry. For the reaction MgO(c) + CO2(g) + 3H2O(l) = MgCO2 * 3H2O(c), the enthalpy change at 298.15 K is -29,781*40 cal mor' . For the reaction 5MgO(c) + 4CO2 + 5H2O = 5MgO * 4CO2 * 5H2O, the enthalpy change at 298.15 K is -120,310±120 cal. For MgCO3 * 3H2O the standard molar enthalpy and standard Gibbs free energy of formation, ΔH°f,298 and ΔG°f,298 are -472,576+110 and 412,040±120 cal. ΔH°f,298 and ΔG°f,298 for 5MgO * 4CO2 * 5H2O are -1,557,090±250 and -1,401,71 0±250 cal.

  10. Solvatochromic and single crystal studies of 3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde

    NASA Astrophysics Data System (ADS)

    Singh, Pramod; Rawat, B. S.; Negi, Jagmohan S.; Pant, Geeta Joshi nee; Rawat, M. S. M.; Joshi, G. C.; Thapliyal, K.

    2013-04-01

    The structure of 3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde was determined by using X-ray diffraction analysis. Photophysical studies of the title compound were investigated in the solvents with different polarities. The emission spectrum of the compound was recorded in polar solvent DMSO (356 nm). In different solvents the extinction coefficients and quantum yield of the compound vary from 1.88 × 104 to 3.53 × 104 and 0.01 to 0.25, respectively. The ratio of the dipole moment of excited state to the dipole moment of ground state was calculated by using solvatochromic shift methods.

  11. (3E,5E)-3,5-Bis(naphthalen-1-yl­methyl­idene)piperidin-4-one

    PubMed Central

    Kia, Yalda; Osman, Hasnah; Murugaiyah, Vikneswaran; Arshad, Suhana; Razak, Ibrahim Abdul

    2012-01-01

    In the title compound, C27H21NO, the piperidine ring adopts a chair conformation. The mean plane through the piperidine ring makes dihedral angles of 49.27 (5) and 63.07 (5)° with the naphthalene ring systems. In the crystal, mol­ecules are linked into dimers via pairs of inter­molecular C—H⋯O inter­actions, generating ten-membered R 2 2(10) ring motifs. C—H⋯π inter­actions further stabilize the crystal structure. PMID:22412671

  12. (3E,5E)-3,5-Bis(naphthalen-1-yl-methyl-idene)piperidin-4-one.

    PubMed

    Kia, Yalda; Osman, Hasnah; Murugaiyah, Vikneswaran; Arshad, Suhana; Razak, Ibrahim Abdul

    2012-03-01

    In the title compound, C(27)H(21)NO, the piperidine ring adopts a chair conformation. The mean plane through the piperidine ring makes dihedral angles of 49.27 (5) and 63.07 (5)° with the naphthalene ring systems. In the crystal, mol-ecules are linked into dimers via pairs of inter-molecular C-H⋯O inter-actions, generating ten-membered R(2) (2)(10) ring motifs. C-H⋯π inter-actions further stabilize the crystal structure.

  13. Development of 6H-Chromeno[3,4-c]pyrido[3',2':4,5]thieno[2,3-e]pyridazin-6-ones as Par-4 Secretagogues

    PubMed Central

    Frasinyuk, Mykhaylo S.; Bondarenko, Svitlana P.; Sviripa, Vitaliy M.; Burikhanov, Ravshan; Rangnekar, Vivek M.; Liu, Chunming; Watt, David S.

    2015-01-01

    Nitrosation and cyclization of 4-(3-aminothieno[2,3-b]pyridine-2-yl)-2H-chromen-2-ones 1 afforded substituted 6H-chromeno[3,4-c]pyrido[3',2':4,5]thieno[2,3-e]pyridazin-6-ones 2 that inhibited the intermediary filament protein, vimentin, at low micromolar concentrations. This inhibition promoted the secretion of Prostate Apoptosis Response-4 protein (Par-4), which selectively triggered apoptosis in prostate cancer cells such as CWR22Rv1, LNCaP-derivative C4-2B, PC-3 and its aggressive analog, PC-3 MM2. PMID:26236052

  14. Synthesis, Characterization and Screening for Analgesic and Anti-inflammatory activities of 2, 5-disubstituted 1, 3, 4-oxadiazole derivatives.

    PubMed

    Dewangan, Dhansay; Nakhate, Kartik T; Tripathi, D K; Kashyap, Pranita; Dhongde, Hemant

    2015-01-01

    The aim of the present investigation was to synthesize, characterize and evaluate analgesic and anti- inflammatory activities of 2, 5-disubstituted 1, 3, 4-oxadiazole derivatives. The reaction of starting material 4-chloro-m-cresol with ethyl chloroacetate in dry acetone affords ethyl (4-chloro-3-methylphenoxy) acetate, which after reacting with the hydrazine hydrate in ethanol yields 2(4-chloro-3-methylphenoxy) acetohydrazide. When 2(4-chloro-3-methylphenoxy) acetohydrazide was treated with different aromatic aldehydes, aromatic acids and carbon disulfide in alcoholic solution, different 3-acetyl-5-[(4-chloro-3-methylphenoxy) methyl]-2-aryl-2, 3-dihydro-1, 3, 4-oxadiazole and 2-[(4-chloro-3-methylphenoxy) methyl]-5-aryl-1, 3, 4-oxadiazole derivatives were obtained. Purity of the derivatives was confirmed by thin layer chromatography and melting point. Structure of these derivatives was set up by determining infrared spectroscopy, nuclear magnetic resonance spectroscopy and mass spectroscopy. Further, the synthesized derivatives were evaluated for their analgesic and anti-inflammatory activities in rodents. In animal studies, the derivatives 3-acetyl-5-[(4-chloro-3- methylphenoxy)methyl]-2-(4-methoxyphenyl)-2,3-dihydro-1, 3, 4-oxadiazole and 4-{5-[(4-chloro-3- methylphenoxy)methyl]-1, 3, 4-oxadiazol-2-yl}pyridine show more potent analgesic activity and the derivatives 2-{3-acetyl-5-[(4-chloro-3-methylphenoxy)methyl]-2,3-dihydro-1, 3, 4-oxadiazol-2-yl}phenol and 3-acetyl-5- [(4-chloro-3-methylphenoxy)methyl]-2-(4-methoxyphenyl)-2,3-dihydro-1, 3, 4-oxadiazole exhibit more potent anti-inflammatory effect as compared to other derivatives. The results of the current study indicate that cyclization of acetohydrazide produces novel oxadiazole derivatives with potent analgesic and anti-inflammatory activities.

  15. Synthesis and biological activity of the calcium modulator (R) and (S)-3-methyl 5-pentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

    PubMed

    Zhang, Bang-le; He, Wei; Shi, Xin; Huan, Meng-Lei; Huang, Qiu-Ju; Zhou, Si-Yuan

    2010-02-01

    An efficient total synthesis of (R) and (S)-3-methyl 5-pentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate in high optical purities is reported. The useful step is the resolution of racemic 2, 6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid by using commercially available Cinchona alkaloids cinchonidine and quinidine as the resolving agents. Under the optimum conditions, the optical purities for R- and S-enantiomers are extremely high (ee>99.5%). The further dihydropyridine receptor binding activity assay shows that the S-enantiomer is more potent than R-enantiomer both in rat cardiac (approximately 19 times) and cerebral cortex membrane (12 times).

  16. Ethyl 2-amino-4-(4-methyl-1,3-thia­zol-5-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxyl­ate

    PubMed Central

    Karthikeyan, V.; Ramkumar, V.; Karunakaran, R. Joel

    2013-01-01

    There are two independent mol­ecules in the asymmetric unit of the title compound, C19H16N2O5S, in which the thia­zole rings make dihedral angles of 80.89 (11) and 84.81 (11)° with the pyrano[3,2-c]chromene ring systems. An intra­molecular N—H⋯O hydrogen bond involving the amino group occurs in each independent mol­ecule. In the crystal, the amino groups are involved in N—H⋯O and N—H⋯N hydrogen bonds. PMID:24427048

  17. Synthesis of all four stereoisomers of 5-formyl-4-hydroxymethyl-1,3-oxazolidin-2-ones from D-glucosamine.

    PubMed

    Murakami, Teiichi

    2013-06-28

    All four stereoisomers of 5-formyl-4-hydroxymethyl-1,3-oxazolidin-2-ones (FHOs) were conveniently prepared from D-glucosamine by base-catalyzed epimerizations. 2-N,3-O-Carbonyl-D-glucosamine (7) was successively treated with NaBH4 and NaIO4 to give (4S,5R)-FHO 18, which was epimerized with DBU in DMF to give (4S,5S)-FHO 20. The glucosamine derivative 7 was epimerized to 2-N,3-O-carbonyl-D-mannosamine 23, from which (4R,5R)- and (4R,5S)-FHO derivatives (27 and 31) were prepared. The NMR measurements revealed that the 4,5-cis-4(or 5)-formyl-5(or 4)-hydroxymethyl-oxazolidinone derivatives form five-membered lactol ring, whereas the 4,5-trans-disubstituted derivatives form the hydrate or methanol adduct of the open-chain aldehyde, or the symmetrical dimer.

  18. Ultrasound-mediated synthesis of 4-substituted 1,4-dihydropyridine-3,5-dicarboxylates catalyzed by 1-carboxymethyl-3-methylimidazolium tetrafluoroborate under solvent free condition.

    PubMed

    He, Jing-Yu; Jia, Hui-Zhen; Yao, Qing-Guo; Liu, Si-Jie; Yue, Hong-Kun; Yu, Hong-Wei; Hu, Rui-Sheng

    2015-01-01

    4-Substituted 1,4-dihydropyridine-3,5-dicarboxylates (4) have been synthesized by the solvent-free reaction of aldehyde, methyl propiolate and ammonium carbonate catalyzed by ionic liquid 1-carboxymethyl-3-methylimidazolium tetrafluoroborate under ultrasonic irradiation. The effects of changes in the ultrasonic power, temperature, catalysts and reactants on the synthesis of 4-substituted 1,4-dihydropyridine-3,5-dicarboxylates (4) are discussed. With the optimized reaction conditions, various aldehydes were used to synthesize 1,4-dihydropyridines (4) under the influence of ultrasound irradiation. Compared with the conventional thermal methods, the remarkable advantages of this method are the simple experimental procedure, shorter reaction time (2-10min) and high yield of product (76-95%). Furthermore, the green catalytic system can be recycled specific times without significantly decreasing the yields and reaction rates.

  19. [Dimethyl 3-benzyl-2-(4-methyl-2,5-dioxoimidazolidin-1-yl)butanedioate].

    PubMed

    Rolland, M; Jenhi, A; Lavergne, J P; Martinez, J; Hasnaoui, A

    2001-01-01

    There are two symmetry-independent formula units of the title compound, dimethyl 3-benzyl-2-(4-methyl-2,5-dioxoimidazolidin-1-yl)butanedioate, C17)H20N2O6, per cell. The two symmetry-independent molecules differ in their configuration and are diastereomers. This structural study confirms a new side reaction during the synthesis of seven-membered cyclopeptides. The stereochemistry of both diastereomers has been established.

  20. Spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB

    DOEpatents

    Harris, Betty W.

    1986-01-01

    A simple, sensitive and specific spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB, is described. Upon the application of the composition of matter of the present invention to samples containing in excess of 0.1 mg of this explosive, a bright orange color results. Interfering species such as TNT and Tetryl can be removed by first treating the sample with a solvent which does not dissolve much of the TATB, but readily dissolves these explosives.

  1. Spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB

    DOEpatents

    Harris, B.W.

    1984-11-29

    A simple, sensitive and specific spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB, is described. Upon the application of the composition of matter of the subject invention to samples containing in excess of 0.1 mg of this explosive, a bright orange color results. Interfering species such as TNT and Tetryl can be removed by first treating the sample with a solvent which does not dissolve the TATB, but readily dissolves these interfering explosives.

  2. A DFT study of tautomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide.

    PubMed

    Ravi, Pasupala; Tewari, Surya P

    2013-06-01

    We report herein the structure and explosive properties of the possible isomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide computed from the B3LYP/aug-cc-pVDZ level. The optimized structures, vibrational frequencies and thermodynamic values for triazol-5-one-N-oxides were obtained in the ground state. Several designed compounds have densities varying from 2.103 to 2.177 g/cm(3). The detonation properties were evaluated by the Kamlet-Jacob equations based on the predicted density and the calculated heat of explosion. The detonation properties of triazol-5-one-N-oxides (D 9.87 to 10.11 km s(-1) and P 48.95 to 50.61 GPa) appear to be promising compared with those of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (D 9.20 km s(-1), P 42.0 Gpa) and octanitrocubane (D 9.90 km s(-1), P 48.45 GPa). The substitution of secondary amino hydrogen of the triazole ring by amino group shows better impact sensitivity/or stability however the model compounds seem to be highly sensitive.

  3. (E)-4-(1,3-Benzodioxol-5-yl)but-3-en-2-one

    PubMed Central

    Sarveswari, S.; Vijayakumar, V.; Mathew, Priya Susan; Mendoza-Meroño, Rafael; García-Granda, Santiago

    2011-01-01

    In the title compound, C11H10O3, the benzodioxole ring adopts a flattened [puckering parameters: q 2 = 0.107 (2) Å, ϕ2 = 160 (1)°] envelope conformation with the methylene C atom as the flap. The crystal packing features chains, parallel to the c axis, composed of dimers connected by weak C—H–O hydrogen bonds and extending in layers in the bc plane. PMID:21522344

  4. Leaf water stress detection utilizing thematic mapper bands 3, 4 and 5 in soybean plants

    NASA Technical Reports Server (NTRS)

    Holben, B. N.; Schutt, J. B.; Mcmurtrey, J., III

    1983-01-01

    The total and diffuse radiance responses of Thematic Mapper bands 3 (0.63-0.69 microns), 4 (0.76-0.90 microns), and 5 (1.55-1.75 microns) to water stress in a soybean canopy are compared. Polarization measurements were used to separate the total from the diffuse reflectance; the reflectances were compared statistically at a variety of look angles at 15 min intervals from about 09.00 until 14.00 hrs EST. The results suggest that remotely sensed data collected in the photographic infrared region (TM4) are sensitive to leaf water stress in a 100 percent canopy cover of soybeans, and that TM3 is less sensitive than TM4 for detection of reversible foliar water stress. The mean values of TM5 reflectance data show similar trends to TM4. The primary implication of this study is that remote sensing of water stress in green plant canopies is possible in TM4 from ground-based observations primarily through the indirect link of leaf geometry.

  5. Crystal structure of 3-ferrocenyl-1-phenyl-1H-pyrrole, [Fe(η5-C5H4 cC4H3 NPh)(η5-C5H5)

    PubMed Central

    Pfaff, Ulrike; Korb, Marcus; Lang, Heinrich

    2016-01-01

    The mol­ecular structure of the title compound, [Fe(C5H5)(C15H12N)], consists of a ferrocene moiety with an N-phenyl­pyrrole heterocycle bound to one cyclo­penta­dienyl ring. The 1,3-disubstitution of the pyrrole results in an L-shaped arrangement of the mol­ecule with plane inter­sections of 2.78 (17)° between the pyrrole and the N-bonded phenyl ring and of 8.17 (18)° between the pyrrole and the cyclo­penta­dienyl ring. In the crystal, no remarkable inter­molecular inter­actions are observed PMID:26870594

  6. Growth and characterisation of 2‧, 3, 4, 4‧, 5-Pentamethoxychalcone (PMC) - For non linear optical applications

    NASA Astrophysics Data System (ADS)

    Balaji, J.; Prabu, S.; Srinivasan, P.

    2017-04-01

    An organic NLO crystal, 2‧, 3, 4, 4‧, 5-Pentamethoxychalcone (PMC) with a dimension of 13 × 10 × 3 mm3 was grown by slow evaporation method. The cell parameters of PMC crystal was confirmed by Powder X-ray diffraction. FTIR and FTRaman spectroscopy were used for the identification of functional groups for the various modes of vibrations. The UV cut off range has been determined by using optical absorption study. Thermal stability of the grown crystal has been analysed by TG-DTA studies. Factor group analysis and Dielectric studies were also carried out. Photoluminescence study was performed for PMC. The first order hyperpolarizibility and HOMO-LUMO analysis were performed using DFT calculations using Gaussian 03 software. Non linear optical (NLO) behaviour of PMC crystals is studied by using Kurtz & Perry powder Technique and SHG efficiency has been found 2.02 times higher than that of KDP.

  7. Stereoselectivity of a potent calcium antagonist, 1-benzyl-3-pyrrolidinyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

    PubMed

    Tamazawa, K; Arima, H; Kojima, T; Isomura, Y; Okada, M; Fujita, S; Furuya, T; Takenaka, T; Inagaki, O; Terai, M

    1986-12-01

    Four enantiomers (3a-d) of the title compound, YM-09730 (3), were synthesized by the reaction of (-)- or (+)-5-(methoxycarbonyl)-2, 6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (1a or 1b) with (S)- or (R)-1-benzyl-3-pyrrolidinol (2a or 2b). [3H]Nitrendipine binding affinity and coronary vasodilating activity of these compounds were evaluated. The absolute configuration of the most potent enantiomer (3a) with the longest duration was unequivocally determined to be (S)-1,4-dihydropyridine-C4 and (S)-pyrrolidine-C3 (S,S) by X-ray crystallographic study on 3a X HBr as well as 3a X HCl. The configuration of 1a corresponds to R, and the other enantiomers of 3 were respectively determined by chemical correlation. The potency order of the four enantiomers was (S,S)-3a greater than (S,R)-3b greater than (R,R)-3d greater than (R,S)-3c. Latent chiral characters of nifedipine derivatives with the identical ester groups were assigned by comparison of their puckering modes of 1,4-dihydropyridine (DHP) rings with those found in 3a X HCl or 3a X HBr. On the basis of the assignment, it has been revealed that the (S)-DHP nifedipine derivatives possess the synperiplanar carbonyl group at C5. The conformational restriction may be a factor causing stereoselectivity of antagonism.

  8. Synthesis, antimalarial activity and molecular docking of hybrid 4-aminoquinoline-1,3,5-triazine derivatives.

    PubMed

    Bhat, Hans Raj; Singh, Udaya Pratap; Thakur, Anjali; Kumar Ghosh, Surajit; Gogoi, Kabita; Prakash, Anil; Singh, Ramendra K

    2015-10-01

    A series of novel hybrid 4-aminoquinoline 1,3,5-triazine derivatives was synthesized in a five-steps reaction and evaluated for their in vitro antimalarial activity against chloroquine-sensitive (3D7) and chloroquine-resistant (RKL-2) strains of Plasmodium falciparum. Entire synthetic derivatives showed higher antimalarial activity on the sensitive strain while two compounds, viz., 9a and 9c displayed good activity against both the strains of P. falciparum. The observed activity was further substantiated by docking study on both wild and qradruple mutant type P. falciparum dihydrofolate reductase-thymidylate synthase (pf-DHFR-TS).

  9. Experimental (XRD, IR and NMR) and theoretical investigations on 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole

    NASA Astrophysics Data System (ADS)

    Evecen, Meryem; Tanak, Hasan; Tinmaz, Feyza; Dege, Necmi; Özer İlhan, İlhan

    2016-12-01

    The pyrazole compound 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole (I) has been synthesized and characterized by IR, NMR and X-ray diffraction methods. The compound crystallizes in the monoclinic space group C2/c with a = 36.126(5) Ǻ, b = 8.1963(7) Ǻ, c = 14.3983(18) Ǻ, β = 100.825(10)° and Z = 8. The molecular geometry, vibrational frequencies and Gauge-Independent Atomic Orbital (GIAO) 1H and 13C NMR chemical shift values of 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole in the ground state have been calculated using the density functional method (B3LYP) with the 6-311++G(d,p) basis set. The optimized parameters are in agreement with X-ray data. The calculated vibrational frequencies and chemical shift values were compared with experimental IR and NMR values. In addition, frontier molecular orbitals, molecular electrostatic potential and NBO analysis of (I) were investigated by DFT calculations.

  10. Structure cristalline de type alluaudite KNa5Mn3(MoO4)6

    PubMed Central

    Bouzidi, Chahira; Frigui, Wafa; Zid, Mohamed Faouzi

    2015-01-01

    The new phase potassium penta­sodium trimanganese hexa­kis(molybdate), KNa5Mn3Mo6O24, has been synthesized using solid-state methods. The structure is composed of M 2O10 (M = Mn, Na) dimers and MoO4 tetra­hedra (point group symmetry 2) sharing corners and forming layers parallel to (100), which are linked via common corners of another type of MO4 tetra­hedra, forming a three-dimensional structure with two types of large channels along [001] in which two types of Na+ cations (one with site symmetry 2, one with -1) and K+ cations (site symmetry 2, half-occupation) are located. Mn2+ and the third type of Na+ cations are located at the same site M with occupancies of 0.75 and 0.25, respectively. A comparative structural description is provided between the structure of the title compound and those of the related phases Cu1.35Fe3(PO4)3 and NaAgFeMn2(PO4)3. PMID:25705454

  11. One-, two-, and three-dimensional arrays of Eu3+-4,4,5,5,5-pentafluoro-1-(naphthalen-2-yl)pentane-1,3-dione complexes: synthesis, crystal structure and photophysical properties.

    PubMed

    Ambili Raj, D B; Biju, S; Reddy, M L P

    2008-09-15

    A novel beta-diketone, 4,4,5,5,5-pentafluoro-1-(naphthalen-2-yl)pentane-1,3-dione (HPFNP), which contains polyfluorinated alkyl group, as well as the long conjugated naphthyl group, has been used for the synthesis of a series of new tris(beta-diketonate)europium(III) complexes of the general formula Eu(PFNP)3 x L [where L = H2O, 2,2'-bipyridine (bpy), 1,10-phenanthroline (phen), 4,7-diphenyl-1,10-phenanthroline (bath)] and characterized by various spectroscopic techniques. The single-crystal X-ray diffraction analysis of Eu(PFNP) 3.bpy revealed that the complex is mononuclear, the central Eu(3+) ion is coordinated by six oxygen atoms furnished by three beta-diketonate ligands, and two nitrogen atoms from a bidentate bipyridyl ligand, in an overall distorted square prismatic geometry. Further, analysis of the X-ray crystal data of the above complex also revealed interesting 1D, 2D, and 3D networks based on intra- and intermolecular hydrogen bonds. The room-temperature PL spectra of the complexes are composed of typical Eu(3+) red emissions, assigned to transitions between the first excited state ((5)D0) and the multiplet ((7)F(0-4)). The results demonstrate that the substitution of solvent molecules by bidentate nitrogen ligands in Eu(PFNP)3 x H2O x EtOH greatly enhances the quantum yields and lifetime values.

  12. 5β-Reduced steroids and human Δ(4)-3-ketosteroid 5β-reductase (AKR1D1).

    PubMed

    Chen, Mo; Penning, Trevor M

    2014-05-01

    5β-Reduced steroids are non-planar steroids that have a 90° bend in their structure to create an A/B cis-ring junction. This novel property is required for bile-acids to act as emulsifiers, but in addition 5β-reduced steroids have remarkable physiology and may act as potent tocolytic agents, endogenous cardiac glycosides, neurosteroids, and can act as ligands for orphan and membrane bound receptors. In humans there is only a single 5β-reductase gene AKR1D1, which encodes Δ(4)-3-ketosteroid-5β-reductase (AKR1D1). This enzyme is a member of the aldo-keto reductase superfamily, but possesses an altered catalytic tetrad, in which Glu120 replaces the conserved His residue. This predominant liver enzyme generates all 5β-dihydrosteroids in the C19-C27 steroid series. Mutations exist in the AKR1D1 gene, which result in loss of protein stability and are causative in bile-acid deficiency.

  13. 1,3,5-Tris(pyridin-3-yl)-2,4-diaza­penta-1,4-diene

    PubMed Central

    Quiroa-Montalván, Claudia M.; Aguirre, Gerardo; Parra-Hake, Miguel

    2012-01-01

    In the solid state, the structure of the title compound, C18H15N5, is stabilized by weak C—H⋯N interactions. Mol­ecules are arranged in layers parallel to the bc plane forming an inter­esting supra­molecular structure. PMID:22412625

  14. Synthesis and evaluation of the biological activities of some 3-{[5-(6-methyl-4-aryl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]-imino}-1,3-dihydro-2H-indol-2-one derivatives.

    PubMed

    George, Sonia; Parameswaran, Manoj Kumar; Chakraborty, Acharjee Raja; Ravi, Thengungal Kochupappy

    2008-03-01

    Reaction of ethyl-6-methyl-2-oxo-4-aryl-1,2,3,4-tetrahydropyrimidin-5-carboxylates (1a-i) with hydrazine hydrate yielded 6-methyl-2-oxo-4-aryl-1,2,3,4-tetrahydropyrimidin-5-carbohydrazides (2a-i). These products, on reaction with cyanogen bromide, gave 5-(5-amino-1,3,4-oxadiazol-2-yl)-6-methyl-4-aryl-3,4-dihydropyrimidin-2 (1H)-ones (3a-i). The resultant aminooxadiazolylpyrimidinones were condensed with isatin to obtain various 3-{[5-(6-methyl-4-aryl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]-imino}-1,3-dihydro-2H-indol-2-ones (4a-i). These products were characterized by IR, 1H NMR, mass spectra and elemental analysis. Products (4a-i) revealed promising antibacterial, antifungal and antioxidant activity.

  15. Isothermal sections of the quasi-ternary systems Ag2S(Se)-Ga2S(Se)3-In2S(Se)3 at 820 K and the physical properties of the ternary phases Ga5.5In4.5S15, Ga6In4Se15 and Ga5.5In4.5S15:Er3+, Ga6In4Se15:Er3+

    NASA Astrophysics Data System (ADS)

    Ivashchenko, I. A.; Danyliuk, I. V.; Gulay, L. D.; Halyan, V. V.; Olekseyuk, I. D.

    2016-05-01

    Isothermal sections of the quasi-ternary systems Ag2S(Se)-Ga2S(Se)3-In2S(Se)3 at 820 K were compared. Along the 50 mol% Ag2S(Se), both systems feature continuous solid solutions with the chalcopyrite structure. Along the 17 mol% Ag2S(Se), the interactions at the AgIn5S(Se)8-"AgGa5S(Se)8" sections are different. In the Ag2S-Ga2S3-In2S3 system the existence of the layered phase AgGaxIn5-xS8, 2.25≤x≤2.85, was confirmed (S.G. P63mc). The Ag2Se-Ga2Se3-In2Se3 system features the formation of solid solution (up to 53 mol% Ga2Se3) based on AgIn5Se8 (S.G. P-42m). Crystal structure, atomic coordinates were determined by powder diffraction method for samples from the homogeneity region of AgIn5Se8. Specific conductivities of the crystals Ga6In4Se15 (1.33·10-6 Ω-1 m-1), Ga5.94In3.96Er0.1Se15 (3.17·10-6 Ω-1 m-1), Ga5.5In4.5S15 (7.94·10-6 Ω-1 m-1), Ga5.46In4.47Er0.07S15 (1·10-9 Ω-1 m-1) were measured at room temperature. Optical absorption and photoconductivity spectra were recorded in the range 400-760 nm. The introduction of erbium leads to an increase in the absorption coefficient and to the appearance of absorption bands at 530, 660, 810, 980, 1530 nm.

  16. Ethyl 5-oxo-4-phenyl-5,6-di­hydro-4H-1,3,4-oxadiazine-2-carboxyl­ate

    PubMed Central

    Shubakara, K.; Chandra; Srikantamurthy, N.; Mahendra, M.; Umesha, K. B.

    2014-01-01

    The asymmetric unit of title compound, C12H12N2O4, consists of two independent mol­ecules. In each mol­ecule, the oxadiazine ring has a flattened envelope conformation with the methyl­ene C atom as the flap atom, and the eth­oxy­carbonyl unit is in a syn-periplanar conformation with respect to the oxadiazine ring as indicated by O—C—C=O torsion angles of 1.9 (4) and 2.5 (4)°. The dihedral angles between the mean plane of the oxadiazine ring and the phenyl ring are 80.07 (13) and 42.98 (14)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds and stacked in a double-column along the a-axis direction. PMID:24940244

  17. Magnetic properties of synthetic Ni3Si2O5(OH)4 nanotubes

    NASA Astrophysics Data System (ADS)

    Krasilin, Andrei A.; Semenova, Anna S.; Kellerman, Dina G.; Nevedomsky, Vladimir N.; Gusarov, Victor V.

    2016-02-01

    The present study focuses on the magnetic properties of the nanotubular Ni3Si2O5(OH)4 pecoraite, the structural analogue of chrysotile, obtained by hydrothermal synthesis. The cell parameters of the material, determined by X-ray diffraction, are a=0.528(1) \\text{nm} , b=0.917(0) \\text{nm} , c=1.460(1) \\text{nm} and β=92.4(7)\\circ . The element analysis revealed the decrease of the Ni:Si ratio after hydrothermal treatment. The synthesized nanotubes have bigger outer and inner diameters in comparison to chrysotile. Using a vibration sample magnetometer, we determined the temperature of the ferromagnetic transition (23.7 K), μ{eff} of the \\text{Ni}2+ ion in pecoraite (3.48 μ \\text{B}) and the blocking temperature (18 K).

  18. LaRhAl, La3Rh3Al4, and Ce5Rh5Al6 as a new family of ternary aluminides

    NASA Astrophysics Data System (ADS)

    Avzuragova, V. A.; Nesterenko, S. N.; Tursina, A. I.

    2017-02-01

    The structures of three aluminides of similar composition are determined via X-ray diffraction. The structures consist of coordination polyhedra built of rhodium atoms that form alternating layers extending perpendicular to the short cell parameter. Compound Ce5Rh5Al6 is built of fragments of the structures of LaRhAl and La3Rh3Al4 in a ratio of 1: 1.

  19. (5R)-3-(2-Chloro­acet­yl)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one

    PubMed Central

    Caracelli, Ignez; Coelho, Daniel C. S.; Olivato, Paulo R.; Rodrigues, Alessandro; Tiekink, Edward R. T.

    2011-01-01

    The 1,3,4-oxadiazinan-2-one ring in the title compound, C12H13ClN2O3, is in a distorted half-chair conformation. The phenyl and chloro­acetyl groups occupy axial and equatorial positions, respectively, and lie to the opposite side of the mol­ecule to the N-bound methyl substituent. Mol­ecules are consolidated in the crystal structure by C—H⋯O inter­actions. PMID:21836983

  20. New Pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones Fluoroderivatives as Human A1 Adenosine Receptor Ligands.

    PubMed

    Graziano, Alessia; Giovannoni, Maria Paola; Cilibrizzi, Agostino; Crocetti, Letizia; Piaz, Vittorio Dal; Vergelli, Claudia; Trincavelli, Maria Letizia; Martini, Claudia; Giacomelli, Chiara

    2012-09-01

    In this paper we report the synthesis and biological evaluation of a new series of pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones as human A1 adenosine receptor ligands. The tricyclic scaffold was modified at position 6 and 9 by introducing small alkyl chains and substituted phenyls. The most interesting compounds showed Ki for A1 in the submicromolar range (0.105-0.244 µM) and the most interesting term (compound 4c) combined an appreciable affinity for A1 (Ki = 0.132 µM) with a good selectivity toward A2A (43% inhibition at 10 µM) and A3 (46% inhibition at 10 µM).

  1. 5,7-Di-2-pyridyl-2,3-dihydro-thieno[3,4-b][1,4]dioxine.

    PubMed

    Djukic, Brandon; Harrington, Laura E; Britten, James F; Lemaire, Martin T

    2008-01-16

    The title compound, C(16)H(12)N(2)O(2)S, was prepared by a Neigishi cross-coupling reaction to investigate the coordination chemistry of thio-phene-containing ligands. In the mol-ecule, the pyridine rings are twisted from the thio-phene ring by 20.6 (1) and 4.1 (2)°. The six-membered dihydro-dioxine ring is in a half-chair conformation.

  2. Overexpression of a novel activator of PAK4, the CDK5 kinase-associated protein CDK5RAP3, promotes hepatocellular carcinoma metastasis.

    PubMed

    Mak, Grace Wing-Yan; Chan, Mandy Man-Lok; Leong, Veronica Yee-Law; Lee, Joyce Man-Fong; Yau, Tai-On; Ng, Irene Oi-Lin; Ching, Yick-Pang

    2011-04-15

    The CDK5 kinase regulatory subunit-associated protein 3 (CDK5RAP3 or C53/LZAP) regulates apoptosis induced by genotoxic stress. Although CDK5RAP3 has been implicated in cancer progression, its exact role in carcinogenesis is not well established. In this article, we report that CDK5RAP3 has an important prometastatic function in hepatocarcinogenesis. An examination of human hepatocellular carcinoma (HCC) samples revealed at least twofold overexpression of CDK5RAP3 transcripts in 58% (39/67) of HCC specimens when compared with corresponding nontumorous livers. CDK5RAP3 overexpression was associated with more aggressive biological behavior. In HCC cell lines, stable overexpression of CDK5RAP3 promoted, and small interfering RNA-mediated knockdown inhibited, tumorigenic activity and metastatic potential. We found that overexpression of CDK5RAP3 and p21-activated protein kinase 4 (PAK4) correlated in human HCCs, and that CDK5RAP3 was a novel binding partner of PAK4, and this binding enhanced PAK4 activity. siRNA-mediated knockdown of PAK4 in CDK5RAP3-expressing HCC cells reversed the enhanced cell invasiveness mediated by CDK5RAP3 overexpression, implying that PAK4 is essential for CDK5RAP3 function. Taken together, our findings reveal that CDK5RAP3 is widely overexpressed in HCC and that overexpression of CDK5RAP3 promotes HCC metastasis through PAK4 activation.

  3. Bis[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide methanol hemisolvate.

    PubMed

    Seredyuk, Maksym; Sharkina, Natalia O; Gumienna-Kontecka, Elzbieta; Kapshuk, Anatoly A

    2014-02-01

    The asymmetric unit of the title compound, C18H16N6Se·0.5CH3OH, contains two independent mol-ecules of bis-[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide with similar C-Se-C bond angles [99.30 (14) and 98.26 (13)°], and a methanol molecule of solvation. In one mol-ecule, the dihedral angles between pyrazole and neighbouring pyridine rings are 18.3 (2) and 15.8 (2)°, and the corresponding angles in the other mol-ecule are 13.5 (2) and 8.3 (2)°. In the crystal, the selenide and solvent mol-ecules are linked by classical O-H⋯N and N-H⋯N hydrogen bonds, as well as by weak C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional supra-molecular architecture.

  4. Phosphatidylinositol-3,4,5-trisphosphate regulates the formation of the basolateral plasma membrane in epithelial cells.

    PubMed

    Gassama-Diagne, Ama; Yu, Wei; ter Beest, Martin; Martin-Belmonte, Fernando; Kierbel, Arlinet; Engel, Joanne; Mostov, Keith

    2006-09-01

    Polarity is a central feature of eukaryotic cells and phosphatidylinositol 3,4,5-trisphosphate (PtdIns(3,4,5)P3) has a central role in the polarization of neurons and chemotaxing cells. In polarized epithelial cells, PtdIns(3,4,5)P3 is stably localized at the basolateral plasma membrane, but excluded from the apical plasma membrane, as shown by localization of GFP fused to the PtdIns(3,4,5)P3-binding pleckstrin-homology domain of Akt (GFP-PH-Akt), a fusion protein that indicates the location of PtdIns(3,4,5)P3. Here, we ectopically inserted exogenous PtdIns(3,4,5)P3 into the apical plasma membrane of polarized Madin-Darby canine kidney (MDCK) cells. Within 5 min many cells formed protrusions that extended above the apical surface. These protrusions contained basolateral plasma membrane proteins and excluded apical proteins, indicating that their plasma membrane was transformed from apical to basolateral. Addition of PtdIns(3,4,5)P3 to the basolateral surface of MDCK cells grown as cysts caused basolateral protrusions. MDCK cells grown in the presence of a phosphatidylinositol 3-kinase inhibitor had abnormally short lateral surfaces, indicating that PtdIns(3,4,5)P3 regulates the formation of the basolateral surface.

  5. Sensitivity of lake sturgeon (Acipenser fulvescens) early life stages to 2,3,7,8-tetrachlorodibenzo-P-dioxin and 3,3',4,4',5-pentachlorobiphenyl.

    PubMed

    Tillitt, Donald E; Buckler, Justin A; Nicks, Diane K; Candrl, James S; Claunch, Rachel A; Gale, Robert W; Puglis, Holly J; Little, Edward E; Linbo, Tiffany L; Baker, Mary

    2017-04-01

    The aquatic food web of the Great Lakes has been contaminated with polychlorinated biphenyls (PCBs) since the mid-20th century. Threats of PCB exposures to long-lived species of fish, such as lake sturgeon (Acipenser fulvescens), have been uncertain because of a lack of information on the relative sensitivity of the species. The objective of the present study was to evaluate the sensitivity of early-life stage lake sturgeon to 3,3',4,4',5-pentachlorobiphenyl (PCB-126) or 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) exposure. Mortality, growth, morphological and tissue pathologies, swimming performance, and activity levels were used as assessment endpoints. Pericardial and yolk sac edema, tubular heart, yolk sac hemorrhaging, and small size were the most commonly observed pathologies in both TCDD and PCB-126 exposures, beginning as early as 4 d postfertilization, with many of these pathologies occurring in a dose-dependent manner. Median lethal doses for PCB-126 and TCDD in lake sturgeon were 5.4 ng/g egg (95% confidence interval, 3.9-7.4 ng/g egg) and 0.61 ng/g egg (0.47-0.82 ng/g egg), respectively. The resulting relative potency factor for PCB-126 (0.11) was greater than the World Health Organization estimate for fish (toxic equivalency factor = 0.005), suggesting that current risk assessments may underestimate PCB toxicity toward lake sturgeon. Swimming activity and endurance were reduced in lake sturgeon survivors from the median lethal doses at 60 d postfertilization. Threshold and median toxicity values indicate that lake sturgeon, like other Acipenser species, are more sensitive to PCB and TCDD than the other genus of sturgeon, Scaphirhynchus, found in North America. Indeed, lake sturgeon populations in the Great Lakes and elsewhere are susceptible to PCB/TCDD-induced developmental toxicity in embryos and reductions in swimming performance. Environ Toxicol Chem 2017;36:988-998. Published 2016 Wiley Periodicals Inc. on behalf of SETAC. This

  6. Synthesis of 5-alkoxythieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine derivatives and evaluation of their anticonvulsant activities.

    PubMed

    Wang, Shi-Ben; Piao, Guang-Chun; Zhang, Hong-Jian; Quan, Zhe-Shan

    2015-04-15

    This work concerns the design and synthesis of novel, substituted 5-alkoxythieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine derivatives 5a-p prepared from 3-amino-2-thiophenecarboxylic acid methyl ester. The final compounds were screened for their in vivo anticonvulsant activity using maximal electroshock (MES) and subcutaneous pentylenetetrazole (scPTZ) tests. Neurotoxicity (NT) was tested using a rotarod test. The structure-anticonvulsant activity relationship analysis revealed that the most effective structural motif involves a substituted phenol, especially when substituted with a single chlorine, fluorine or trifluoromethyl group (at the meta-position), or two chlorine atoms. These molecules possessed high activity according to the MES and scPTZ models. Quantitative assessment of the compounds after intraperitoneal administration in mice showed that the most active compound was 5-[3-(trifluoromethyl)phenoxy]thieno[2,3-e] [1,2,4]triazolo[4,3-c]pyrimidine (5o) with ED50 values of 11.5 mg/kg (MES) and 58.9 mg/kg (scPTZ). Furthermore, compound 5o was more effective in the MES and scPTZ tests than the well-known anticonvulsant drugs carbamazepine and ethosuximide.

  7. Solid-State Synthesis and Structure of the Enigmatic Ammonium Octaborate: (NH4)2[B7O9(OH)53/4B(OH)3·5/4H2O.

    PubMed

    Neiner, Doinita; Sevryugina, Yulia V; Schubert, David M

    2016-09-06

    The compound known since the 19th century as ammonium octaborate was structurally characterized revealing the ammonium salt of the ribbon isomer of the heptaborate anion, [B7O9(OH)5](2-), with boric acid and water molecules. Of composition (NH4)2B7.75O12.63·4.88H2O, it approximates the classical ammonium octaborate composition (NH4)2B8O13·6H2O and has the structural formula {(NH4)2[B7O9(OH)5]}4·3B(OH)3·5H2O. It spontaneously forms at room temperature in solid-state mixtures of ammonium tetraborate and ammonium pentaborate. It crystallizes in the monoclinic space group P21/c with a = 11.4137(2) Å, b = 11.8877(2) Å, c = 23.4459(3) Å, β = 90.092(1)°, V = 3181.19(8) Å(3), and Z = 2 and contains well-ordered ammonium cations and [B7O9(OH)5](2-) anions and disordered B(OH)3 and H2O molecules linked by extensive H bonding. Expeditious solid-state formation of the heptaborate anion under ambient conditions has important implications for development of practical syntheses of industrially useful borates.

  8. Characterization of Hydrazinium 3,5-Dinitroamine-1,2,4-triazole

    NASA Astrophysics Data System (ADS)

    Cui, Kejian; Meng, Zihui; Xu, Zhibin; Xue, Min; Lin, Zhihui; Wang, Bozhou; Ge, Zhongxue; Qin, Guangmin

    2014-05-01

    The structure of hydrazinium 3,5-dinitroamine-1,2,4-triazole (HDNAT) was investigated with infrared (IR), mass spectrometry, 13C-NMR, scanning electron microscopy (SEM), and X-ray crystallography. The crystal density of HDNAT was determined as 1.91 g/cm3 using X-ray diffraction. The crystal belongs to a monoclinic system with the space group P2(1). The thermal decomposition process of HDNAT was investigated via thermogravimetry-differential thermal analysis (TG-DTA) at a heating rate of 10 K/min and differential scanning calorimetry (DSC) under nonisothermal conditions. The decomposition kinetic and thermodynamic parameters were obtained by the Kissinger and Ozawa method. HDNAT can be analyzed by using a C18 high-performance liquid chromatography (HPLC) column with water : acetonitrile : trifluoroacetic acid (97/3/0.1, v/v/v) as the mobile phase and a capacity factor of 1.33.

  9. 11H-Pyrido[3',2':4,5]pyrrolo[3,2-c]cinnoline and pyrido[3',2':4,5]pyrrolo[1,2-c][1,2,3]benzotriazine: two new ring systems with antitumor activity.

    PubMed

    Parrino, Barbara; Carbone, Anna; Muscarella, Marina; Spanò, Virginia; Montalbano, Alessandra; Barraja, Paola; Salvador, Alessia; Vedaldi, Daniela; Cirrincione, Girolamo; Diana, Patrizia

    2014-11-26

    Derivatives of new ring systems 11H-pyrido[3',2':4,5]pyrrolo[3,2-c]cinnoline and pyrido[3',2':4,5]pyrrolo[1,2-c][1,2,3]benzotriazine have been prepared from the key intermediates 2-(1H-pyrrolo[2,3-b]pyridin-2-yl)anilines in excellent yields (94-99%) and screened by the National Cancer Institute (Bethesda, MD) on about 60 human tumor cell lines derived from nine cancer cell types. The tested compounds exhibited antiproliferative activity against all the human cell lines, showing comparable MG_MID (mean graph midpoint) values in the range of 0.74-1.15 μM. A particular efficacy was observed against the leukemia subpanel (GI50 = 0.73-0.0090 μM). Flow cytometric analysis of the cell cycle demonstrated an increase in the percentage of cells in the G2/M phase. The compounds caused apoptosis of the cells, mitochondrial depolarization, generation of reactive oxygen species, and activation of caspase-3, caspase-8, and caspase-9. Moreover, they acted as topoisomerase I inhibitors.

  10. Two new 5-deoxyflavan-3,4-diol glucosides from roots of Albizia chevalieri.

    PubMed

    Tchoukoua, Abdou; Kuiate Tabopda, Turibio; Uesugi, Shota; Kimura, Ken-Ichi; Kwon, Eunsang; Momma, Hiroyuki; Ngadjui, Bonaventure Tchaleu; Koseki, Takuya; Shiono, Yoshihito

    2016-11-01

    Phytochemical investigation of the roots of Albizia chevalieri led to the isolation of two new 5-deoxyflavan-3,4-diol glucosides from roots of A. chevalieri, Chevalieriflavanosides A and B. Their structures were established by 2D NMR techniques, UV, IR, CD, and mass spectrometry. Cytotoxicity of the two compounds was evaluated against acute promyelocytic leukemia HL60 cells. The antibacterial activities of 1 and 2 also were evaluated against Pseudomonas aeruginosa and Staphylococcus aureus using the agar diffusion test. Copyright © 2016 John Wiley & Sons, Ltd.

  11. Photophysics of poly(2,3,4,5,6-pentafluoro styrene) film

    NASA Technical Reports Server (NTRS)

    O'Connor, Donald B.; Scott, Gary W.; Coulter, Daniel R.; Miskowski, Vincent M.; Yavrouian, Andre

    1990-01-01

    The temperature-dependent steady-state emission, emission polarization anisotropy, and fluorescence-kinetics of poly(2,3,4,5,6-pentafluoro styrene) film are reported. Two interconverting excited-state conformations of the chromophore have been identified. The fluorescence of the higher energy conformation results from excitation on the red edge of the polymer absorption band at temperatures below 180 K. The energy barrier for conversion of the high energy conformer to the lower energy conformer is estimated to be E/hc = 27 + or - 7/cm. Electronic energy migration is not evident in this polymer.

  12. Synthesis and antiviral activity of 2-substituted methylthio-5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-oxadiazole derivatives.

    PubMed

    Wu, Wenneng; Chen, Qin; Tai, Anqi; Jiang, Guangqi; Ouyang, Guiping

    2015-01-01

    A series of novel 2-substituted methylthio-5-(4-amino-2-methylpyrimidin-5-yl-)-1,3,4-oxadiazole derivatives were synthesized and evaluated for antiviral activities against tobacco mosaic virus (TMV) via half-leaf method. The preliminary biological results showed that these compounds exhibited good antiviral activity against TMV in vivo. Among these compounds, compounds 8f, 8h, 8k, 8n, 8q and 8w exhibited the similar curative effect against TMV (EC50=290.98-438.29μg/mL) as the commercial product Ningnanmycin (301.83μg/mL). Notably, compound 8i exhibited the excellent curative effect against TMV, with EC50 value of 246.48μg/mL, which was better than that of Ningnanmycin. To the best of our knowledge, this was the first Letter of 2-substituted methylthio-5-(4-amino-2-methylpyrimidin-5-yl-)-1,3,4-oxadiazole derivatives with potent antiviral against TMV.

  13. Synthesis and biological evaluation of 2-substituted-4-(3′,4′,5′-trimethoxyphenyl)-5-aryl thiazoles as anticancer agents

    PubMed Central

    Romagnoli, Romeo; Baraldi, Pier Giovanni; Salvador, Maria Kimatrai; Camacho, M. Encarnacion; Preti, Delia; Tabrizi, Mojgan Aghazadeh; Bassetto, Marcella; Brancale, Andrea; Hamel, Ernest; Bortolozzi, Roberta; Basso, Giuseppe; Viola, Giampietro

    2012-01-01

    Antitumor agents that bind to tubulin and disrupt microtubule dynamics have attracted considerable attention in the last few years. To extend our knowledge of the thiazole ring as a suitable mimic for the cis-olefin present in combretastatin A-4, we fixed the 3,4,5-trimethoxyphenyl at the C4-position of the thiazole core. We found that the substituents at the C2- and C5-positions had a profound effect on antiproliferative activity. Comparing compounds with the same substituents at the C5-position of the thiazole ring, the moiety at the C2-position influenced antiproliferative activities, with the order of potency being NHCH3> Me ≫ N(CH3)2. The N-methylamino substituent significantly improved antiproliferative activity on MCF-7 cells with respect to C2-amino counterparts. Increasing steric bulk at the C2-position from N-methylamino to N,N-dimethylamino caused a 1–2 log decrease in activity. The 2-N-methylamino thiazole derivatives 3b, 3d and 3e were the most active compounds as antiproliferative agents, with IC50 values from low micromolar to single digit nanomolar, and, in addition, they are also active on multidrug-resistant cell lines over-expressing P-glycoprotein. Antiproliferative activity was probably caused by the compounds binding to the colchicines site of tubulin polymerization and disrupting microtubule dynamics. Moreover, the most active compound 3e induced apoptosis through the activation of caspase-2, -3 and -8, but 3e did not cause mitochondrial depolarization. PMID:23117171

  14. 5 CFR 4.3 - Prohibition against securing withdrawal from competition.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... from competition. 4.3 Section 4.3 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.3 Prohibition against securing withdrawal from competition. No person shall influence another person to withdraw from competition for any position in the...

  15. 5 CFR 4.3 - Prohibition against securing withdrawal from competition.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... from competition. 4.3 Section 4.3 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.3 Prohibition against securing withdrawal from competition. No person shall influence another person to withdraw from competition for any position in the...

  16. 5 CFR 4.3 - Prohibition against securing withdrawal from competition.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... from competition. 4.3 Section 4.3 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.3 Prohibition against securing withdrawal from competition. No person shall influence another person to withdraw from competition for any position in the...

  17. 5 CFR 4.3 - Prohibition against securing withdrawal from competition.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... from competition. 4.3 Section 4.3 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.3 Prohibition against securing withdrawal from competition. No person shall influence another person to withdraw from competition for any position in the...

  18. 5 CFR 4.3 - Prohibition against securing withdrawal from competition.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... from competition. 4.3 Section 4.3 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.3 Prohibition against securing withdrawal from competition. No person shall influence another person to withdraw from competition for any position in the...

  19. Trapping of benzene oxide-oxepin and methyl-substituted derivatives with 4-phenyl- and 4-pentafluorophenyl-1,2,4-triazoline-3,5-dione.

    PubMed

    Henderson, Alistair P; Mutlu, Esra; Leclercq, Amélie; Bleasdale, Christine; Clegg, William; Henderson, Richard A; Golding, Bernard T

    2002-09-07

    4-Phenyl-1,2,4-triazoline-3,5-dione and its pentafluoro analogue are efficient reagents for trapping arene oxides, e.g. benzene oxide-oxepin, affording crystalline adducts that can be quantitatively analysed by HPLC and MS techniques.

  20. Turtle sex determination assay: Mass balance and responses to 2,3,7,8-tetrachlorodibenzo-p-dioxin and 3,3',4,4',5-pentachlorobiphenyl

    USGS Publications Warehouse

    Gale, Robert W.; Bergeron, Judith M.; Willingham, Emily J.; Crews, David

    2002-01-01

    Polyhalogenated hydrocarbons have been implicated in the anomalous sexual differentiation of mammals and reptiles. Here, a temperature-sensitive turtle sex determination assay using the red-eared slider (Trachemys scripta elegans) was used to determine the estrogenic or antiestrogenic activity of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) and 3,3′,4,4′,5-pentachlorobiphenyl (PCB-126). Neither TCDD nor PCB-126 showed a statistically significant difference in the resulting sex ratios (Fisher's exact test, p < 0.45). As a consequence of the dosing technique (eggshell spotting), the shell retained 90 and 96% of the dose for PCB-126 and TCDD, respectively, similar to retention of estradiol-17β. However, the dosing allowed transfer of sufficient chemical to achieve tissue concentrations that were greater than most concentrations reported for environmentally incurred residues. Similar relative mass distributions of PCB-126 and TCDD were observed in albumin (14–20%), yolk (55–70%), and embryo (16–25%). Relative concentration distributions in the embryo approached those in the yolk, 37 to 40% and 40 to 52%, respectively, while relative concentrations in the albumin remained at 11 to 20%. Lipid-normalized TCDD and PCB-126 concentrations were 30- to 40-fold greater in the embryo than in the yolk. It is hypothesized that nonpassive partitioning processes may have occurred in the embryo.

  1. QUANTITATION OF PI[3,4,5]P3 DYNAMICS IN EGF-STIMULATED CARCINOMA CELLS: A comparison of PH domain-mediated versus immunological methods

    PubMed Central

    Yip, Shu-Chin; Eddy, Robert J.; Branch, Angie M.; Pang, Huan; Wu, Haiyan; Yan, Ying; Drees, Beth E.; Neilsen, Paul O.; Condeelis, John; Backer, Jonathan M.

    2010-01-01

    Class IA phosphoinositide 3-kinases (PI3-kinase) generate the secondary messenger PI[3,4,5]P3, which plays an important role in many cellular responses. The accumulation of PI[3,4,5]P3 in cell membranes is routinely measured using GFP-labeled PH domains. However, the kinetics of membrane PI[3,4,5]P3 synthesis and turnover as detected by PH domains has not been validated using an independent method. In the present study, we measured EGF-stimulated membrane PI[3,4,5]P3 production using a specific monoclonal anti- PI[3,4,5]P3 antibody, and compared the results to those obtained using PH domain-dependent methods. Anti-PI[3,4,5]P3 staining rapidly accumulated at the leading edge of EGF-stimulated carcinoma cells. PI[3,4,5]P3 levels were maximal at 1 min, and returned to basal levels by 5 min. In contrast, membrane PI[3,4,5]P3 production, measured by the membrane translocation of either pSer473-Akt or an epitope-tagged PH domain from BTK (BTKPH), remained approximately 2-fold above basal level throughout 4-5 min of EGF-stimulation. To determine the reason for this disparity, we measured the rate of PI[3,4,5]P3 hydrolysis by measuring the decay of the PI[3,4,5]P3 signal after LY294002 treatment of EGF-stimulated cells. LY294002 abolished anti-PI[3,4,5]P3 membrane staining within 10 sec of treatment, suggesting that PI[3,4,5]P3 turnover occurs within seconds of synthesis. In contrast, BTKPH membrane recruitment, once initiated by EGF, was relatively insensitive to LY294002. These data suggest that sequestration of PI[3,4,5]P3 by PH domains may affect the apparent kinetics of PI[3,4,5]P3 accumulation and turnover; consistent with this hypothesis, we found that GRP1 PH domains (which like BTK are specific for PI[3,4,5]P3) inhibit PTEN dephosphorylation of PI[3,4,5]P3 in vitro. These data suggest that anti-PI[3,4,5]P3 antibodies are a useful tool to detect localized PI[3,4,5]P3, and illustrate the importance of using multiple approaches for the estimation of membrane

  2. Interconfigurational 5d → 4f luminescence of Ce3+ and Pr3+ in Ca9Lu(PO4)7.

    PubMed

    Trevisani, M; Ivanovskikh, K V; Piccinelli, F; Speghini, A; Bettinelli, M

    2012-09-26

    Ca(9)Lu(PO(4))(7):Ce (3+) and Ca (9)Lu (PO (4))(7):Pr (3+) polycrystalline materials were synthesized by solid state reaction at high temperature. The materials were characterized by powder x-ray diffraction (XRPD). The luminescence spectroscopy and the excited state dynamics of these compounds were investigated upon excitation with UV/VUV synchrotron radiation. Both materials showed efficient and fast 5d-4f emission upon direct VUV excitation into the 5d levels but only Ca(9)Lu(PO(4))(7):Ce (3+) revealed luminescence upon excitation across the bandgap. The decay kinetics of the 5d-4f emission upon VUV intra-center excitation is characterized by a decay time of 29 ns for Ce (3+) and 17 ns for Pr (3+) with no significant build-up after the excitation pulse. For the both compounds, no significant temperature dependence of the 5d-4f emission lifetime was observed within the range 8-300 K.

  3. Crystal structure of (4R,5S)-4-methyl-3-methyl­sulfinyl-5-phenyl-1,3-oxazolidin-2-one

    PubMed Central

    Silveira, Gustavo Pozza; da Silva, Vinicius Flores; Oliver, Allen G.

    2014-01-01

    The absolute structure of the chiral asymmetric indole precursor title compound, C11H13NO3S, was confirmed by refinement of the Flack and Hooft parameters and is that expected based on the starting materials for the synthesis. The phenyl group subtends a dihedral angle of 56.40 (5)° with the mean plane of the oxazolidinone ring, which adopts an envelope conformation, with the C atom bearing the methyl group as the flap. In the crystal, no significant directional inter­actions beyond van der Waals contacts are observed. PMID:25553031

  4. Synthesis of myo-inositol 1,3,4,5,6-pentakisphosphate from inositol phosphates generated by receptor activation.

    PubMed Central

    Stephens, L R; Hawkins, P T; Barker, C J; Downes, C P

    1988-01-01

    myo-[3H]Inositol 1,3,4,5,6-pentakisphosphate can be made from myo-[3H]inositol 1,4,5-trisphosphate in a rat brain homogenate or soluble fraction. Although D-myo-inositol 3,4,5,6-tetrakisphosphate can be phosphorylated by a soluble rat brain enzyme to give myo-inositol 1,3,4,5,6-pentakisphosphate, it is not an intermediate in the pathway from myo-inositol 1,4,5-trisphosphate. The intermediates in the above pathway are myo-inositol 1,3,4,5-tetrakisphosphate, myo-inositol 1,3,4-trisphosphate and myo-inositol 1,3,4,6-tetrakisphosphate [Shears, Parry, Tang, Irvine, Michell & Kirk (1987) Biochem. J. 246, 139-147; Balla, Guillemette, Baukal & Catt (1987) J. Biol. Chem. 262, 9952-9955], and it is catalysed by soluble kinase activities of similar anion-exchange mobility and Mr value. Compounds with chromatographic and chemical properties consistent with the structures myo-inositol 1,3,4,5-tetrakisphosphate, myo-inositol 1,3,4,6-tetrakisphosphate and myo-inositol 3,4,5,6-tetrakisphosphate are present in avian erythrocytes, human 1321 N1 astrocytoma cells and primary-cultured murine bone-marrow-derived macrophages. The amounts of these inositol tetrakisphosphates rise upon muscarinic cholinergic stimulation of the astrocytoma cells or stimulation of macrophages with platelet-activating factor. PMID:2845930

  5. Excitation-wavelength Dependent Fluorescence of Ethyl 5-(4-aminophenyl)-3-amino-2,4-dicyanobenzoate

    PubMed Central

    Heldt, Janina R.

    2010-01-01

    The excitation wavelength dependence of the steady-state and time-resolved emission spectra of ethyl 5-(4-aminophenyl)-3-amino-2,4-dicyanobenzoate (EAADCy) in tetrahydrofuran (THF) at room temperature has been examined. It is found that the ratio of the fluorescence intensity of the long-wavelength and short-wavelength fluorescence bands strongly depends on the excitation wavelength, whereas the wavelengths of the fluorescence excitation and fluorescence bands maxima are independent on the observation/excitation wavelengths. The dynamic Stokes shift of fluorophore in locally excited (LE) and intramolecular charge transfer (ICT) states has been studied with a time resolution about 30 ps. The difference between Stokes shift in the LE and ICT states was attributed to the solvent response to the large photoinduced dipole moment of EAADCy in the fluorescent charge transfer state. On this base we can state that, the relaxation of the polar solvent molecules around the fluorophore was observed. PMID:20798980

  6. Synthesis, structural, optical and thermal studies on 3, 5-diethyl-2, 6-di (4-fluorophenyl)-4-oxopiperidinium chloride

    NASA Astrophysics Data System (ADS)

    Yuvaraj, V.; NizamMohideen, M.; Arockia doss, M.; Rajarajan, G.; Savithiri, S.; Murugakoothan, P.

    2017-02-01

    A new organic compound 3, 5-diethyl-2, 6-di (4-fluorophenyl)-4-oxopiperidinium chloride (DFOC) was synthesized and its crystal was grown from ethanolic solution adopting the slow evaporation solution growth technique. The structure of the grown crystal was analyzed by single crystal X-ray diffraction study. The compound crystallizes in the orthorhombic system with space group Pnma. 1H and 13C Fourier transform nuclear magnetic resonance spectra of DFOC were recorded to elucidate its molecular structure. UV-vis-NIR spectral study showed that the grown crystal is transparent in the entire visible region with the lower cut-off wavelength of 269 nm. The thermal stability of DFOC was studied by thermogravimetric and differential thermal (TG-DTA) analyses.

  7. Synthesis, structural, optical and thermal studies on 3,5-diethyl-2, 6-di (4-methoxyphenyl)-4-oxopiperidinium chloride

    NASA Astrophysics Data System (ADS)

    Yuvaraj, V.; Jauhar, RO. MU.; NizamMohideen, M.; Rajarajan, G.; Arockiadoss, M.; Savithiri, S.; Murugakoothan, P.

    2016-11-01

    A new organic compound 3, 5-diethyl-2, 6-di(4-methoxyphenyl)-4-oxopiperidinium chloride (DMOC) was synthesized and its crystals were grown from an ethanolic solution adopting slow evaporation solution growth technique. The structure of the grown crystal was analyzed by single crystal X-ray diffraction study. The compound crystallizes in the orthorhombic system with space group Pnma. 1H and 13C Fourier transform nuclear magnetic resonance spectra of DMOC were recorded to elucidate its molecular structure. UV-vis-NIR spectral study showed that the grown crystal is transparent in the entire visible region. The thermal stability of DMOC was studied by thermogravimetric and differential thermal (TG-DTA) analyses.

  8. A toxological study of 3,6-BIS(3,5-Dimethyl-1-1-Pyrazolyl)1,2-Dihydro-1,2,4,5-Tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The acute oral LD{sub 30/50} values for 3,6-BIS(3,5-Dimethyl-1-Pyrazolyl)-1,2-Dihydro-1,2,4,5-Tetrazine BIS(DMP)DHT are greater than 5g/kg. According to classical guidelines, the material would be considered only slightly toxic or practically nontoxic in both rats and mice. The sensitization study in the guinea pig did not show BIS(DMP)SHT to have potential sensitizing effects. Skin application studies on the rabbit demonstrated the material was cutaneously nonirritating. This material was also nonirritating in the rabbit eye application studies.

  9. A toxological study of 3,6-BIS(3,5-Dimethyl-1-1-Pyrazolyl)1,2-Dihydro-1,2,4,5-Tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The acute oral LD[sub 30/50] values for 3,6-BIS(3,5-Dimethyl-1-Pyrazolyl)-1,2-Dihydro-1,2,4,5-Tetrazine BIS(DMP)DHT are greater than 5g/kg. According to classical guidelines, the material would be considered only slightly toxic or practically nontoxic in both rats and mice. The sensitization study in the guinea pig did not show BIS(DMP)SHT to have potential sensitizing effects. Skin application studies on the rabbit demonstrated the material was cutaneously nonirritating. This material was also nonirritating in the rabbit eye application studies.

  10. A Versatile Synthesis of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

    SciTech Connect

    Mitchell, A R; Pagoria, P F; Schmidt, R D; Coburn, M D; Lee, G S; Hsu, P C

    2006-04-06

    A safe and versatile synthesis of high-purity 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) based on vicarious nucleophilic substitution (VNS) chemistry has now been achieved. The starting material can be selected from a variety of inexpensive nitroarenes obtained from commercial suppliers (4-nitroaniline, picric acid) or U.S. stockpiles (ammonium picrate, TNT). The use of picric acid and ammonium picrate (Explosive D) is preferred as both compounds are directly converted to picramide in the presence of ammonium salts (diammonium hydrogen phosphate, ammonium carbamate) in sulfolane at elevated temperature. The picramide resulting from this process is directly converted to TATB using an optimized VNS reaction employing inexpensive hydroxylamine as the nucleophilic aminating reagent. A crucial element in our synthesis is a novel and efficient purification of TATB.

  11. Synthesis, structure and characterisation of two 2,4-diamino-6-R-1,3,5-triazine derivatives ( R=3-cyanophenyl and 4-cyanophenyl)

    NASA Astrophysics Data System (ADS)

    Janczak, Jan; Kubiak, Ryszard

    2005-09-01

    Two triazine derivatives, 2,4-diamino-6-(3'-cyanophenyl)-1,3,5-triazine ( 1) and 2,4-diamino-6-(4'-cyanophenyl)-1,3,5-triazine ( 2), in the crystalline form by addition of cyanoguanidine to the 1,3- and 1,4-dicyanobenzene have been obtained. In both cases the addition of cyanoguanidine to the C tbnd6 N group of dicyanobenzene isomers and formation the triazine ring needs migration of both hydrogens from one amine group of cyanoguanidine to its cyano group. In the final step of the 1,3,5-triazine ring closing reaction, the C tbnd6 N group of dicyanobenzene contributes in the migration of hydrogen from one amine group to the cyano group of cyanoguanidine. The addition of cyanoguanidine molecule, in both cases (1,3-dicyanobenzene and 1,4-dicyanobenzene), takes place only when one of two C tbnd6 N groups of dicyanobenzene is incorporated into triazine ring. Both triazine derivatives crystallise in the monoclinic system in the space group of P2 1/ c ( 1) and C2/ c ( 2). In the crystal the molecules are not planar, but due to small rotations about the C-C bond the cyanophenyl and the 1,3,5-triazine rings are inclined by 3.4(1) and 17.3(1)° in 1 and 2, respectively. Meanwhile, the geometries of isolated molecules 1 and 2, both are planar, when optimised theoretically. Thus in the crystal the rotation of one ring in relation to other results from the intermolecular interactions like hydrogen bonds, π-π interactions between the aromatic rings and the crystal packing forces. The rotation barrier for the rings rotation around the inter-rings C-C bond is ˜28.4 and ˜27.7 kJ/mol for ( 1) and ( 2), respectively.

  12. 3-Glucosylated 5-amino-1,2,4-oxadiazoles: synthesis and evaluation as glycogen phosphorylase inhibitors

    PubMed Central

    Donnier-Maréchal, Marion; Goyard, David; Folliard, Vincent; Docsa, Tibor; Gergely, Pal; Praly, Jean-Pierre

    2015-01-01

    Summary Glycogen phosporylase (GP) is a promising target for the control of glycaemia. The design of inhibitors binding at the catalytic site has been accomplished through various families of glucose-based derivatives such as oxadiazoles. Further elaboration of the oxadiazole aromatic aglycon moiety is now reported with 3-glucosyl-5-amino-1,2,4-oxadiazoles synthesized by condensation of a C-glucosyl amidoxime with N,N’-dialkylcarbodiimides or Vilsmeier salts. The 5-amino group introduced on the oxadiazole scaffold was expected to provide better inhibition of GP through potential additional interactions with the enzyme’s catalytic site; however, no inhibition was observed at 625 µM. PMID:25977724

  13. ELOVL4 protein preferentially elongates 20:5n3 to very long chain PUFAs over 20:4n6 and 22:6n3[S

    PubMed Central

    Yu, Man; Benham, Aaron; Logan, Sreemathi; Brush, R. Steven; Mandal, Md Nawajes A.; Anderson, Robert E.; Agbaga, Martin-Paul

    2012-01-01

    We hypothesized that reduction/loss of very long chain PUFAs (VLC-PUFAs) due to mutations in the ELOngase of very long chain fatty acid-4 (ELOVL4) protein contributes to retinal degeneration in autosomal dominant Stargardt-like macular dystrophy (STGD3) and age-related macular degeneration; hence, increasing VLC-PUFA in the retina of these patients could provide some therapeutic benefits. Thus, we tested the efficiency of elongation of C20-C22 PUFA by the ELOVL4 protein to determine which substrates are the best precursors for biosynthesis of VLC-PUFA. The ELOVL4 protein was expressed in pheochromocytoma cells, while green fluorescent protein-expressing and nontransduced cells served as controls. The cells were treated with 20:5n3, 22:6n3, and 20:4n6, either individually or in equal combinations. Both transduced and control cells internalized and elongated the supplemented FAs to C22-C26 precursors. Only ELOVL4-expressing cells synthesized C28-C38 VLC-PUFA from these precursors. In general, 20:5n3 was more efficiently elongated to VLC-PUFA in the ELOVL4-expressing cells, regardless of whether it was in combination with 22:6n3 or with 20:4n6. In each FA treatment group, C34 and C36 VLC-PUFAs were the predominant VLC-PUFAs in the ELOVL4-expressing cells. In summary, 20:5n3, followed by 20:4n6, seems to be the best precursor for boosting the synthesis of VLC-PUFA by ELOVL4 protein. PMID:22158834

  14. Synthesis and Biological Evaluation of Some Novel 5-[(3-Aralkyl Amido/Imidoalkyl) Phenyl]-1,2,4-Triazolo[3,4-b]-1,3,4-Thiadiazines as Antiviral Agents

    PubMed Central

    Pandey, Vinod Kumar; Tusi, Zehra; Tusi, Sumerah; Joshi, Madhawanand

    2012-01-01

    A series of novel 4-amino-5-mercapto-3-[(3-aralkyl amido/imidoalkyl) phenyl]-1,2,4-triazoles (5a-d) were obtained by treating m-(aralkyl amido/imidoalkyl) benzoic acid hydrazides (3a-d) with carbon disulphide in alcoholic KOH and hydrazine hydrate, respectively. These triazole derivatives were employed in the synthesis of 5-[(3′-aralkyl amido/imidoalkyl) phenyl]-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines (6a-d). The newly synthesized compounds were evaluated for their antiviral activity against two animal viruses, namely, Japanese encephalitis virus (JEV) strain P20778 and herpes simplex virus-1 (HSV-1) strain 753166. PMID:24052850

  15. Cytotoxic 3,4,5-trimethoxychalcones as mitotic arresters and cell migration inhibitors

    PubMed Central

    Salum, Lívia B.; Altei, Wanessa F.; Chiaradia, Louise D.; Cordeiro, Marlon N.S.; Canevarolo, Rafael R.; Melo, Carolina P.S.; Winter, Evelyn; Mattei, Bruno; Daghestani, Hikmat N.; Santos-Silva, Maria Cláudia; Creczynski-Pasa, Tânia B.; Yunes, Rosendo A.; Yunes, José A.; Andricopulo, Adriano D.; Day, Billy W.; Nunes, Ricardo J.; Vogt, Andreas

    2013-01-01

    Based on classical colchicine site ligands and a computational model of the colchicine binding site on beta tubulin, two classes of chalcone derivatives were designed, synthesized and evaluated for inhibition of tubulin assembly and toxicity in human cancer cell lines. Docking studies suggested that the chalcone scaffold could fit the colchicine site on tubulin in an orientation similar to that of the natural product. In particular, a 3,4,5-trimethoxyphenyl ring adjacent to the carbonyl group appeared to benefit the ligand-tubulin interaction, occupying the same subcavity as the corresponding moiety in colchicine. Consistent with modeling predictions, several 3,4,5-trimethoxychalcones showed improved cytotoxicity to murine acute lymphoblastic leukemia cells compared with a previously described parent compound, and inhibited tubulin assembly in vitro as potently as colchicine. The most potent chalcones inhibited the growth of human leukemia cell lines at nanomolar concentrations, caused microtubule destabilization and mitotic arrest in human cervical cancer cells, and inhibited human breast cancer cell migration in scratch wound and Boyden chamber assays. PMID:23524161

  16. Metabolism of 3-tert-butyl-4-hydroxyanisole to 3-tert-butyl-4,5-dihydroxyanisole by rat liver microsomes.

    PubMed

    Armstrong, K E; Wattenberg, L W

    1985-04-01

    3-tert-Butylhydroxyanisole (3-BHA) is an antioxidant which can have a modulating effect on chemical carcinogenesis. Information concerning the metabolism of 3-BHA is incomplete. In the present study, the metabolites formed by incubating 3-BHA with liver microsomes from rats given beta-naphthoflavone by p.o. intubation were studied. Three metabolites were identified, two major metabolites and a minor metabolite. One of the major metabolites was the catechol of 3-BHA, i.e., 3-tert-butyl-4,5-dihydroxyanisole, which has not previously been reported. A characteristic of this compound is its capacity to be oxidized readily. The second major metabolite was tert-butyl hydroquinone which has been reported previously to be a liver microsomal metabolite of 3-BHA. The third metabolite, which occurred in small quantities, was 2,2'-dihydroxy-3,3'-di-tert-butyl-5,5'-dimethoxydiphenyl. 2,2'-Dihydroxy-3,3'-di-tert-butyl-5,5'-dimethoxydiphenyl has been identified previously as a major metabolite of 3-BHA in the rat intestine. An understanding of the metabolism of 3-BHA may assist in elucidating the mechanism(s) of its biological effects.

  17. Software Design Document Vehicle Simulation CSCI (5). Volume 3, Sections 2.5.4 - 2.6.18.12.1

    DTIC Science & Technology

    1991-06-01

    vec sub Section 2.6.2.65 vec mag3 /simnet/common/include/global/sim macros.h zero qet-new velocities Section 2.5.12.29.3 f mat copy Section 2.6.2.12.1...Section 2.1.2.2.3.1.1 vehicle place Section 2.5.19.1.2 v_mag Macro defined in /simnet/releasesrclibsrc/include/dyn state.h mag3 Macro defined in

  18. New Fe(III) complex with 8-(4-chlorophenyl)-3-butyl-3H-imidazo[4‧,5‧:3,4]benzo[1,2-c]isoxazol-5-amine (5-AIBI) ligand: Synthesis, spectroscopic characterization and DFT calculations

    NASA Astrophysics Data System (ADS)

    Agheli, Zahra; Pordel, Mehdi; Beyramabadi, S. Ali

    2017-02-01

    The new heterocyclic ligand 8-(4-chlorophenyl)-3-butyl-3H-imidazo[4‧,5‧:3,4]benzo [1,2-c]isoxazol-5-amine (5-AIBI) was synthesized from the reduction of 3-butyl-8-(4-chlorophenyl)-5-nitro-3H-imidazo[4‧,5‧:3,4]benzo[1,2-c]isoxazole in high yield. The coordination ability of the ligand with some cations was examined by spectrophotometric method at rt condition. Results showed that only the absorption spectra of the Fe3+-5-AIBI complex show a high redshift of the absorption maximum in the aqueous ethanol solution. The effect of pH on the absorption spectrum of the green iron-5-AIBI complex was also investigated. In addition, density functional theory (DFT) calculations are performed to provide the optimized geometries, structural parameters, calculated chemical shifts and vibrational frequencies of the investigated Fe(III) complex.

  19. Theoretical Studies on 4-amino-3,5-dinitropyrazole and Its Analogues

    NASA Astrophysics Data System (ADS)

    Guozheng, Zhao; Ming, Lu

    2013-01-01

    Seven analogues of a new high-energetic material, 4-amino-3,5-dinitropyrazole (LLM-116), were designed through changing NH2 or NO2 groups on the pyrazole ring of LLM-116. Density functional theory studies on LLM-116 and its analogues were performed at the B3LYP/6-31G(d) level. The geometric and electronic structures, natural bond orbital, charge on the nitro group (-QNO2 ), density, detonation properties, and bond dissociation energies (BDEs) of these molecules were investigated and compared with LLM-116. The results showed that molecules E , F , and G had comparable performance with better insensitivity characteristics and might be potential candidates of powerful energetic materials.

  20. From trans-[(eta5-C5Me5)2Mo2S2(mu-S)2] to [(eta5-C5Me5)2Mo2(mu3-S)4(CuMeCN)2]2+ to [(eta5-C5Me5)2Mo2(mu3-S)4Cu2]-based polymeric and dimeric clusters: syntheses, structures and enhanced third-order non-linear optical performances.

    PubMed

    Ren, Zhi-Gang; Yang, Jun-Yi; Song, Ying-Lin; Li, Ni-Ya; Li, Hong-Xi; Chen, Yang; Zhang, Yong; Lang, Jian-Ping

    2009-04-14

    Reactions of trans-[(eta5-C5Me5)2Mo2S2(mu-S)2] (1) with 2 equiv. of [Cu(MeCN)4]X (X = PF6-, ClO4-) produced two acetonitrile-coordinated cubane-like cationic clusters [(eta5-C5Me5)2Mo2(mu3-S)4Cu2(MeCN)2]X2 (X = PF6- (2), ClO4- (3)). Treatment of 2 or 3 with 4,4'-bipyridine (4,4'-bipy) or trans-1,2-bis(4-pyridyl)ethylene) (bpee) afforded two polymeric clusters {[(eta5-C5Me5)2Mo2(mu3-S)4Cu2(L)]X2}n (4: L = 4,4'-bipy, X = PF6-; 5: L = bpee, X = ClO4-), while analogous reactions of 2 or 3 with 1,2-bis(4-pyridyl)ethane (bpea), 1,2-bis(diphenylphosphine)ethane (dppe), or 1,4-bis-(diphenylphosphine)butane) (dppb) formed three dimeric clusters [(eta5-C5Me5)2Mo2(mu3-S)4Cu2(L)]2X4 (6: L = bpea; X = PF6-; 7: L = dppe, X = ClO4-; 8: L = dppb, X = ClO4-). Clusters 2-8 consist of a cubane-like [(eta5-C5Me5)2Mo2(mu3-S)4Cu2] core with each Cu being coordinated by one labile MeCN molecule (2, 3) or by bridging dipyridyl or diphosphino ligands (4-8). 4 or 5 has a 1D zigzag chain structure while 6-8 contain cyclic dimeric structures. The third-order non-linear optical (NLO) properties of 2-8 in MeCN were investigated by Z-scan technique at 532 nm. These compounds showed strong third-order NLO absorption effects and self-defocusing properties, and their NLO performances were remarkably enhanced relative to those of 1.

  1. Synthesis and biological activity of hydrazide hydrazones and their corresponding 3-acetyl-2,5-disubstituted-2,3-dihydro-1,3,4-oxadiazoles

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Various new 3-acetyl-2,5-disubstituted-2,3-dihydro-1,3,4-oxadiazoles (11-20) were prepared by the reaction of aryl substituted hydrazones of 4-fluorobenzoic acid hydrazide (1-10) with acetic anhydride. The structures of the newly synthesized compounds 11-20, were confirmed by UV, IR and 1H NMR spec...

  2. Effect of CYP3A4∗1G and CYP3A53 Polymorphisms on Pharmacokinetics and Pharmacodynamics of Ticagrelor in Healthy Chinese Subjects

    PubMed Central

    Liu, Shuaibing; Shi, Xiangfen; Tian, Xin; Zhang, Xiaojian; Sun, Zhiyong; Miao, Liyan

    2017-01-01

    Ticagrelor is the first reversible, direct-acting, potent P2Y12 receptor antagonist in management of acute coronary syndromes. It is rapidly absorbed and extensively metabolized. AR-C124910XX, the major active metabolite, antagonizes the P2Y12 receptor at approximately equal potency. The metabolism of ticagrelor to AR-C124910XX involves CYP3A4 and CYP3A5. CYP3A polymorphisms have been well documented, and CYP3A4∗1G (g.20230G>A, rs2242480) and CYP3A53 (g.6986A>G, rs776746) are the most important single nucleotide polymorphisms in Chinese. Genetic differences in CYP3A4 and CYP3A5 expression in human volunteers and patients might affect the clearance of ticagrelor or AR-C124910XX in vivo resulting in subsequent variable patient response. Thus, this study is designed to explore the effects of CYP3A4∗1G and CYP3A53 polymorphisms on the pharmacokinetics and pharmcodynamics of ticagrelor in healthy Chinese subjects. The results indicated that the CYP3A4∗1G polymorphism significantly influenced the pharmacokinetics of AR-C124910XX, and it may be more important than CYP3A53 with respect to influencing ticagrelor pharmacokinetics by increasing CYP3A4 activity. However, the significant effect of CYP3A4∗1G polymorphism on AR-C124910XX plasma levels did not translate into detectable effect on inhibition of platelet aggregation. Therefore, it seems not necessary to adjust the dosage of ticagrelor according to the CYP3A4 or 3A5 genotype.

  3. Crystal structure of 4-[benzylideneamino]-3-thiophen-2-yl-methyl-4,5-dihydro-1H-[1,2,4] triazole-5-one

    SciTech Connect

    Tanak, H.

    2013-12-15

    The crystal structure of the title compound C{sub 14}H{sub 12}N{sub 4}OS was determined by the X-ray diffraction method. The compound crystallizes in the triclinic space group P-bar1 with Z = 2. The molecule is not planar: the dihedral angle between the triazole and thiophene rings is 73.98(2)°, and that between the triazole and benzene rings is 4.05(2)°. The thiophene ring is disordered over two positions, which are approximately parallel and oppositely oriented. The major component refined to a site-occupancy factor of 0.573(3). An intramolecular C-H...O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of N-H...O interactions (to the same O atom as acceptor), forming inversion dimers. The crystal packing is also stabilized by π-π interactions [centroid-centroid distance is 3.978 Å].

  4. Synergistic effect of 2,2',4,4',5,5'-hexachlorobiphenyl and 2,3,7,8-tetrachlorodibenzo-p-dioxin on hepatic porphyrin levels in the rat.

    PubMed Central

    van Birgelen, A P; Fase, K M; van der Kolk, J; Poiger, H; Brouwer, A; Seinen, W; van den Berg, M

    1996-01-01

    We studied the effect of polychlorinated biphenyls (PCBs) on hepatic porphyrin accumulation in female Sprague-Dawley rats by feeding them diets containing 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), 2,2',4,4',5,5'-hexachlorobiphenyl (PCB 153), 2,3,3',4,4',5-hexachlorobiphenyl (PCB 156), 3,3',4,4',5-pentachlorobiphenyl (PCB 126), or combinations of the single PCB congeners with TCDD for 13 weeks. A dose-dependent increase in hepatic porphyrin accumulation occurred after TCDD, PCB 126, or PCB 156 administration, reaching maximal levels of about twice control values. The lowest dose levels for which a significant increase in hepatic porphyrin accumulation was found were 0.7 microgram TCDD/kg diet, 50 micrograms PCB 126/kg diet, or 6 mg PCB 156/kg diet. These doses are equivalent to 47 ng TCDD/kg/day, 3.2 micrograms PCB 126/kg/day, and 365 micrograms PCB 156/kg/day. Relative potencies for hepatic porphyrin accumulation, using TCDD as a reference, ranged from 0.015 to 0.06 for PCB 126 and from 0.0001 to 0.0003 for PCB 156. CYP1A2 activities significantly correlated with hepatic porphyrin levels, with coefficients of 0.629, 0.483, or 0.808 for TCDD, PCB 126, or PCB 156, respectively. Administration of PCB 153 alone did not result in hepatic porphyrin accumulation. Co-administration of PCB 153 and TCDD revealed a strong synergistic effect on porphyrin accumulation (about 800 times control levels). This synergistic effect was significant in rats fed diets containing any combination of PCB 153 with TCDD. Uroporphyrin III and heptacarboxylic porphyrin were accumulated in porphyrinogenic livers. These results suggest that TCDD induction of CYP1A2 may be involved, leading to oxidation of uroporphyrinogen III to uroporphyrin III, in combination with an increase in delta-aminolevulinic acid synthetase induced by PCB 153. Under porphyrinogenic conditions, an inhibitor of CYP1A2 activity may also be formed. The interactive effects on porphyrin accumulation after co

  5. Restructuring of focal adhesion plaques by PI 3-kinase. Regulation by PtdIns (3,4,5)-p(3) binding to alpha-actinin.

    PubMed

    Greenwood, J A; Theibert, A B; Prestwich, G D; Murphy-Ullrich, J E

    2000-08-07

    Focal adhesions are an elaborate network of interconnecting proteins linking actin stress fibers to the extracellular matrix substrate. Modulation of the focal adhesion plaque provides a mechanism for the regulation of cellular adhesive strength. Using interference reflection microscopy, we found that activation of phosphoinositide 3-kinase (PI 3-kinase) by PDGF induces the dissipation of focal adhesions. Loss of this close apposition between the cell membrane and the extracellular matrix coincided with a redistribution of alpha-actinin and vinculin from the focal adhesion complex to the Triton X-100-soluble fraction. In contrast, talin and paxillin remained localized to focal adhesions, suggesting that activation of PI 3-kinase induced a restructuring of the plaque rather than complete dispersion. Furthermore, phosphatidylinositol (3,4, 5)-trisphosphate (PtdIns (3,4,5)-P(3)), a lipid product of PI 3-kinase, was sufficient to induce restructuring of the focal adhesion plaque. We also found that PtdIns (3,4,5)-P(3) binds to alpha-actinin in PDGF-treated cells. Further evidence demonstrated that activation of PI 3-kinase by PDGF induced a decrease in the association of alpha-actinin with the integrin beta subunit, and that PtdIns (3,4,5)-P(3) could disrupt this interaction in vitro. Modification of focal adhesion structure by PI 3-kinase and its lipid product, PtdIns (3,4,5)-P(3), has important implications for the regulation of cellular adhesive strength and motility.

  6. Novel aryl and heteroaryl substituted N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamides as selective GSK-3 inhibitors.

    PubMed

    Koryakova, Angela G; Ivanenkov, Yan A; Ryzhova, Elena A; Bulanova, Elena A; Karapetian, Ruben N; Mikitas, Olga V; Katrukha, Eugeny A; Kazey, Vasily I; Okun, Ilya; Kravchenko, Dmitry V; Lavrovsky, Yan V; Korzinov, Oleg M; Ivachtchenko, Alexandre V

    2008-06-15

    Synthesis, biological evaluation, and SAR dependencies for a series of novel aryl and heteroaryl substituted N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide inhibitors of GSK-3beta kinase are described. The inhibitory activity of the synthesized compounds is highly dependent on the character of substituents in the phenyl ring and the nature of terminal heterocyclic fragment of the core molecular scaffold. The most potent compounds from this series contain 3,4-di-methyl or 2-methoxy substituents within the phenyl ring and 3-pyridine fragment connected to the 1,2,4-oxadiazole heterocycle. These compounds selectively inhibit GSK-3beta kinase with IC(50) value of 0.35 and 0.41 microM, respectively.

  7. (Z)-5-(3,4,5-Tri­meth­oxy­styr­yl)-2,3-di­hydro­thieno[3,4-b][1,4]dioxine

    PubMed Central

    Liu, Yu-Tao; Chu, Gang

    2014-01-01

    In the title compound, C17H18O5S, an analogue of the potent anti­cancer agent combretastatin A-4, the alkene C=C bond has a cis conformation and the C—C=C—C torsion angle is 9.0 (3)°. The dihedral angle between the benzene and thio­phene rings is 54.07 (4)°. The dioxene ring adopts a half-chair conformation, with the C atoms of the methyl­ene groups displaced by −0.325 (2) and 0.341 (3) Å from the plane of the other atoms. The C atoms of the two meta-meth­oxy groups are close to being coplanar with their attached benzene ring [displacements = −0.025 (2) and −0.196 (2) Å], whereas the C atom of the para-meth­oxy group is significantly displaced [by −1.107 (2) Å]. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into [0-11] chains, which feature two different types of R 2 2(6) loops. PMID:24826109

  8. The CHRNA5-A3-B4 gene cluster in nicotine addiction.

    PubMed

    Berrettini, W H; Doyle, G A

    2012-09-01

    Nicotine addiction (NA) is a common and devastating disease, such that the annual number of deaths (world-wide) from tobacco-related diseases will double from 5 million in the year 2000 to 10 million in 2020. Nicotine is the only substance in tobacco which animals and humans will self-administer. NA, as a lifetime diagnosis, has been assessed in various approaches, including the concept of cigarettes per day (CPD). Other assessments of NA are somewhat more comprehensive, such as the Fagerstrom Test for Nicotine Dependence or the American Psychiatric Association's Diagnostic and Statistical Manual (fourth edition) diagnosis of nicotine dependence. These different measures have moderate agreement with one another. Twin, family and adoption studies have shown that these different assessments of NA have substantial heritability (that fraction of risk attributable to genetic factors). The heritability of NA has been estimated at 50-75%, depending on the definition and the population under study. DNA-based studies of NA have been somewhat successful in identifying a common haplotype, which increases risk for NA among European-origin populations. This haplotype explains a small amount of variance, accounting for ∼1 CPD, and it includes the α5 and the α3 nicotinic receptor subunit genes (CHRNA5 and CHRNA3). The review will focus on this implicated region. In this risk region, there is a common (among European-origin people) mis-sense single-nucleotide polymorphism in the CHRNA5 gene (D398N), which changes a conserved amino acid from aspartic acid to asparagine. The risk allele (398N) confers decreased calcium permeability and more extensive desensitization, according to in vitro cellular studies, raising the possibility that a positive allosteric modulator of the (α4β2)(2)α5 type of nicotinic receptor might have therapeutic potential in NA. There are other genetic influences on NA in this region, apart from the mis-sense variant, and additional biological

  9. 6-Bromo-3-methyl-1H-imidazo[4,5-b]pyridin-2(3H)-one

    PubMed Central

    Ghacham, Hend Bel; Rodi, Youssef Kandri; Capet, Frédéric; Essassi, El Mokhtar; Ng, Seik Weng

    2010-01-01

    The title compound, C7H6BrN3O, was obtained from the reaction of 6-bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one with methyl iodide. All non-H atoms lie in a common plane [r.m.s deviation = 0.017 (1) Å]. The amino group is a hydrogen-bond donor to the carbonyl group of an inversion-related mol­ecule, the pair of hydrogen bonds giving rise to a hydrogen-bonded dimer. PMID:21579134

  10. Novel 2,5-disubstituted-1,3,4-oxadiazoles as anti-inflammatory drugs

    PubMed Central

    Durgashivaprasad, Ega; Mathew, Geetha; Sebastian, Sarine; Reddy, S.A Manohar; Mudgal, Jayesh; Nampurath, Gopalan Kutty

    2014-01-01

    Objective: 1,3,4-oxadiazole ring is a versatile moiety with a wide range of pharmacological properties. The present work deals with the synthesis and evaluation of the anti-inflammatory activity of two novel 2,5-disubstituted-1,3,4-oxadiazoles (OSD and OPD). Materials and Methods: Carrageenan-induced rat hind paw edema was employed as an acute model of inflammation. For evaluating sub-acute anti-inflammatory activity, carrageenan-induced inflammation in rat air pouch was employed. Complete Freund's adjuvant-induced arthritis in rats was used as a model of chronic inflammation. To evaluate in vitro anti-inflammatory activity, lipopolysaccharide (LPS)-stimulated RAW264.7 cells were used. Results: OSD (100 mg/kg) reduced carrageen-induced paw edema by 60%, and OPD (100 mg/kg) produced a modest 32.5% reduction. OSD also reduced leukocyte influx and myeloperoxidase in carrageenan-induced rat air pouch model. In complete Freund's adjuvant-induced arthritis model, both OSD and OPD (200 mg/kg for 14 days) reduced paw edema and NO levels. In LPS-stimulated RAW264.7 cells, OSD and OPD inhibited formation of nitric oxide and reactive oxygen species, with OPD showing a better activity in comparison to OSD. Conclusions: OSD was the better of the two compounds in in vivo models of inflammation. The o-phenol substitution at position 2 of oxadiazole ring in OSD may be responsible for its better in vivo anti-inflammatory activity. The ability of the compounds to inhibit LPS-induced pro-inflammatory mediator release suggests an anti-inflammatory mechanism targeting LPS-TLR4-NF-κB signalling pathway, which needs to be explored in detail. The disparate efficacy in vitro and in vivo also requires in-depth evaluation of the pharmacokinetics of these novel oxadiazoles. PMID:25298582

  11. Synthesis and bioactivity of 5-(1-aryl-1H-tetrazol-5-ylsulfanylmethyl)-N-xylopyranosyl-1,3,4-oxa(thia)diazol-2-amines.

    PubMed

    He, Yao-Wu; Cao, Ling-Hua; Zhang, Jian-Bin; Wang, Duo-Zhi; Aisa, Haji Akber

    2011-04-01

    A series of new N'-[N-(2,3,4-tri-O-acetyl-β-d-xylopyranosyl)thiocarbamoyl]-2-[(1-aryl-1H-tetrazol-5-yl)sulfanyl]acetohydrazides 5a-5e were synthesized rapidly in high yields from 2-(1-aryl-1H-tetrazol-5-ylsulfanyl)acetohydrazides 3a-3e and 2,3,4-tri-O-acetyl-β-d-xylopyranosyl isothiocyanate 4, then 5a-5e were converted to a series of new 5-(1-aryl-1H-tetrazol-5-ylsulfanylmethyl)-N-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-1,3,4-oxadiazole-2-amines 6a-6e and 5-(1-aryl-1H-tetrazol-5-ylsulfanylmethyl)-N-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-1,3,4-thiadiazole-2-amines 7a-7e, respectively under mercuric acetate/alcohol system or acetic anhydride/phosphoric acid system, then deacetylated in the solution of CH(3)ONa/CH(3)OH. All of the novel compounds were characterized by IR, (1)H NMR, (13)C NMR, MS and elemental analysis. The structures of compounds 2e, 3e, 5a and 5c have been determined by X-ray diffraction analysis. Some of the synthesized compounds displayed PTP1B inhibition and microorganism inhibition.

  12. 1,1',4,5-tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[d,f][1,3,2]dioxaphosphepine-6',6'''-dibenzo[d,f][1,3,2]dioxaphosphepine

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The title compound 1,1',4,5-tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[d,f][1,3,2]dioxaphosphepine-6',6'''-dibenzo[d,f][1,3,2]dioxaphosphepine], C26H22N5O4P3, at 100°K has monoclinic (P21/c) symmetry and is achieved in a two step synthesis that does...

  13. 5-Aminoimidazole-4-Carboxamide Riboside Enhances Effect of Ionizing Radiation in PC3 Prostate Cancer Cells

    SciTech Connect

    Isebaert, Sofie F.; Swinnen, Johannes V.; McBride, William H.; Begg, Adrian C.; Haustermans, Karin M.

    2011-12-01

    Purpose: The nucleoside 5-aminoimidazole-4-carboxamide riboside (AICAR) is a low-energy mimetic and adenosine monophosphate (AMP)-activated protein kinase (AMPK) agonist that can affect the phenotype of malignant cells by diminishing their anabolism. It does this by being converted to 5-aminoimidazole-4-carboxamide ribotide (ZMP), an AMP analog. We combined this promising antineoplastic agent with ionizing radiation in an attempt to increase its efficacy. Methods and Materials: The effect of AICAR on cell proliferation, cell viability, apoptosis, reactive oxygen species production, radiosensitivity, and AMPK activation was determined in the human prostate cancer cell line PC3. To elucidate the radiosensitizing mechanism, clonogenic survival assays in the presence of a drug agonist or antagonist or with small interfering RNA targeting AMPK were done, as well as measurements of ZMP production and double strand break repair. Moreover, immunoblot analysis of the radiation response signaling pathways after AICAR treatment was performed. Results: The incubation of human PC3 prostate cancer cells with AICAR-activated AMPK inhibited cell proliferation, decreased viability, increased apoptosis, and generated reactive oxygen species in a dose- and time-dependent manner. None of these endpoints gave more than additive effects when radiation was added. Radiosensitization was observed but only after 72 hours of treatment with 250 {mu}M AICAR, suggesting that it was independent of AMPK activation. This finding was confirmed by small interfering RNA knockdown of AMPK. The mechanism of radiosensitization was associated with imbalanced deoxynucleotide pools owing to ZMP accumulation after AICAR administration that interfered with DNA repair. Conclusions: Our findings on the favorable interaction between low doses of AICAR and ionizing radiation in PC3 cells could open new perspectives for the clinical use of this or similar compounds. However, additional research is still required

  14. 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (MX) and mutagenic activity in Massachusetts drinking water.

    PubMed

    Wright, J Michael; Schwartz, Joel; Vartiainen, Terttu; Mäki-Paakkanen, Jorma; Altshul, Larisa; Harrington, Joseph J; Dockery, Douglas W

    2002-02-01

    There is limited information on the prevalence of the potent mutagen 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (MX) in U.S. water supplies. We measured MX concentrations and mutagenic activity in tap water samples from 36 surface water systems throughout Massachusetts. We found MX levels much higher (up to 80 ng/L) than previously reported in the United States. We also evaluated the role of water treatment on mutagenic activity and disinfection by-product formation. After adjusting for other covariates, chloramination and filtration were the most important treatment options for reducing mutagenic activity and disinfection by-product formation. Multiple chlorine application (before and after filtration) was associated with increased mutagenicity. Chlorine dose, pH, and total organic carbon were also associated with mutagenicity, MX, and total trihalomethane (TTHM) concentration. Seasonal variation was evident for MX and mutagenic activity, with higher levels occurring in the spring compared to the fall. In contrast, TTHM concentrations were greater in the fall.

  15. Toxicity of firemaster FF-1 and 2,2',4,4',5,5'-hexabromobiphenyl in cultures of C3H/10T 1/2 mammalian fibroblasts.

    PubMed

    Bairstow, F; Hsia, M T; Norback, D H; Allen, J R

    1978-04-01

    A procedure for purifying 2,2', 4,4',5,5'-hexabromobiphenyl (HBB) from FireMaster FF-1 in gram amounts by crystallization is presented. Following purification, the structural assignment of HBB was made by using proton and carbon-13 nuclear magnetic resonance (NMR) spectroscopy, elemental analysis, and mass spectroscopy (MS). The growth of C3H/10T 1/2 cells treated with 5, 37, 75, and 150 microgram of HBB and FF-1 per milliliter of medium was measured at 4, 8, and 13 days following treatment. FF-1 was more toxic at 37 and 75 microgram/ml at both 4 and 8 days, but the same at 13 days. At 150 microgram/ml cell growth was completely inhibited by both compounds. Growth of cells was stimulated at 5 microgram/ml, by HBB at 4 and 8 days, and FF-1 at 8 and 12 days. HCB was compared with HBB and FF-1 for cell growth toxicity at 37 and 75 microgram/ml. At 75 microgram/ml, HCB was more toxic than HBB and FF-1 during the entire time period. At 37 microgram/ml, HCB was more toxic than HBB and FF-1 at 4 and 8 days. Cells seeded at high densities and treated with HBB for three days lost the high degree of postconfluence inhibition of cell division observed in control cultures. Cells treated with FF-1 for three days did not adhere well to the plastic growth surface. Ultrastructural features of the HBB- and FF-1-treated cells included decreased surface villi and increased lysosomes relative to the control cells.

  16. Syntheses and crystal structures of two ionic liquids with halogen-bonding groups: 4,5-dibromo- and 4,5-diiodo-1-butyl-3-methylimidazolium trifluoromethanesulfonates

    NASA Astrophysics Data System (ADS)

    Mukai, Tomohiro; Nishikawa, Keiko

    2010-05-01

    We have prepared and characterized two novel Lewis acidic ionic liquids, 4,5-dibromo- and 4,5-diiodo-1-butyl-3-methylimidazolium trifluoromethanesulfonates, using differential scanning calorimetry and single-crystal X-ray analysis. The effect of the halogen species on the phase transition behaviour and the cation-anion interacting geometry was investigated. The minor difference in chemical structure strongly affects the melting point, glass transition temperature and crystal structure because of the different halogen-bonding strength and linearity between C-Br⋯O and C-I⋯O. Both the salts melt above room temperature, but the fused salts show glass-forming property and poor crystallizability.

  17. Theoretical studies and spectroscopic characterization of novel 4-methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol

    NASA Astrophysics Data System (ADS)

    Soleimani Amiri, Somayeh; Makarem, Somayeh; Ahmar, Hamid; Ashenagar, Samaneh

    2016-09-01

    The structural, electronic, and spectroscopic properties of 4-methyl-5-((5-phenyl-1,3,4 oxadiazol-2-yl)thio)benzene-1,2-diol (MPOTB) have been carried out at ab initio and DFT levels. A detailed study of geometrical parameters, Infrared spectrum, chemical shifts (13C NMR, 1H NMR), and electronic properties of the title compound is presented. The correlation between the theoretical and the experimental 13C, and 1H chemical shifts of MPOTB were about 1.02-1.03 and 0.98-1.00, respectively. The electronic properties, such as molecular electrostatic potential, NBO atomic charges, HOMO and LUMO energies were performed at above levels. Rather high hardness of MPOTB introduces it as a stable molecule. As a result, the calculated findings were compared with the observed values and generally found to be in good agreement.

  18. Supramolecular hydrogen-bonded 1D arrangement in the crystals of 2,4-diamino-6-benzyl-1,3,5-triazine and 2,4-diamino-6-(4‧-methylbenzyl)-1,3,5-triazine

    NASA Astrophysics Data System (ADS)

    Janczak, Jan; Kubiak, Ryszard

    2009-02-01

    Two crystals of triazine derivatives, 2,4-diamino-6-benzyl-1,3,5-triazine ( 1) and 2,4-diamino-6-(4'-methylbenzyl)-1,3,5-triazine ( 2), are synthesised by a direct reaction of cyanoguanidine with the respective cyanocompounds. The IR spectra of the compounds are very similar. In the crystals the molecules are interconnected by N sbnd H⋯N hydrogen bonds forming one-dimensional hydrogen bonded polymer in 1 and three-dimensional hydrogen bonded network in 2. The arrangement of molecules in the crystal of 1 is denser than in 2 due to the π-π interactions between the π-clouds of the aromatic triazine rings that are absent in the crystal of 2. The geometries of the molecules in the crystals have been compared with those obtained by ab-initio molecular orbital calculated results that represent the geometries of molecules in the gas-phase.

  19. 1-(3,5-Di­fluoro­phen­yl)-4,4,4-tri­fluoro­butane-1,3-dione

    PubMed Central

    Manoj Kumar, K.E.; Palakshamurthy, B. S.; Suchetan, P. A.; Madan Kumar, S.; Lokanath, N.K.; Sreenivasa, S.

    2013-01-01

    In the title compound, C10H5F5O2, the C=O bonds are syn to one another. In the crystal, mol­ecules are linked into C(9) chains parallel to [101] through weak C—H⋯O inter­actions, with the O atom adjacent to the –CF3 group acting as the acceptor. PMID:24454131

  20. Structural and Theoretical Investigation of Anhydrous 3,4,5-Triacetoxybenzoic Acid

    PubMed Central

    Carvalho, Paulo S.; Almeida, Leonardo R.; Araújo Neto, João H.; Medina, Ana Carolina Q. D.; Menezes, Antonio C. S.; Sousa, José E. F.; Oliveira, Solemar S.; Camargo, Ademir J.; Napolitano, Hamilton B.

    2016-01-01

    A comprehensive investigation of anhydrous form of 3,4,5-Triacetoxybenzoic acid (TABA) is reported. Single crystal X-ray diffraction, Thermal analysis, Fourier Transform Infrared spectroscopy (FTIR) and DFT calculations were applied for TABA characterization. This anhydrous phase crystallizes in the triclinic P1¯ space group (Z' = 1) and its packing shows a supramolecular motif in a classical R22(4) ring formed by acid-acid groups association. The phase stability is accounted in terms of supramolecular architecture and its thermal behaviour. Conformation search at B3LYP/6-311++G(2d,p) level of theory shows the existence of three stable conformers and the most stable conformation was found experimentally. The reactivity of TABA was investigated using the molecular orbital theory and molecular electrostatic potential. The calculation results were used to simulate the infrared spectrum. There is a good agreement between calculated and experimental IR spectrum, which allowed the assignment of the normal vibrational modes PMID:27355378

  1. 2,3,4,5,6-Penta­fluoro-trans-cinnamic acid

    PubMed Central

    Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo

    2013-01-01

    The title compound, C9H3F5O2, crystallizes as O—H⋯O hydrogen-bonded carb­oxy­lic acid dimers that, together with C—H⋯F inter­actions and O⋯F [2.8065 (13) and 2.9628 (13) Å] and F⋯F [2.6665 (11), 2.7049 (12) and 2.7314 (12) Å] contacts, form a sheet-like structure. The sheets are stacked via short π–π inter­actions [centroid–centroid distance = 4.3198 (11) Å]. An intra­molecular C—H⋯F inter­action is also observed. PMID:24098209

  2. From Smoking to Lung Cancer: The CHRNA5/A3/B4 Connection

    PubMed Central

    Improgo, Ma. Reina D.; Scofield, Michael D.; Tapper, Andrew R.; Gardner, Paul D.

    2014-01-01

    Nicotinic acetylcholine receptors (nAChRs) are ligand-gated ion channels that modulate key physiological processes ranging from neurotransmission to cancer signaling. These receptors are activated by the neurotransmitter, acetylcholine, and the tobacco alkaloid, nicotine. Recently, the gene cluster encoding the α3, α5 and β4 nAChR subunits received heightened interest after a succession of linkage analyses and association studies identified multiple single nucleotide polymorphisms (SNPs) in these genes that are associated with an increased risk for nicotine dependence and lung cancer. It is not clear whether the risk for lung cancer is direct or an effect of nicotine dependence, as evidence for both scenarios exist. Here, we summarize the body of work implicating nAChRs in the pathogenesis of lung cancer, with special focus on the clustered nAChR subunits and their emerging role in this disease state. PMID:20581870

  3. 3,3',4',5,7-Pentamethylquercetin reduces angiotensin II-induced cardiac hypertrophy and apoptosis in rats.

    PubMed

    Mao, Zhangfan; Liang, Yuanxin; Du, Xinling; Sun, Zongquan

    2009-09-01

    Quercetin has been shown to possess beneficial pharmacological properties in treatment of heart disease, but lack of stability and bioavailability limits its clinical use. In this study, we investigated for the first time the effect of a methylated form of quercetin, 3,3',4',5,7-pentamethylquercetin (PMQ), on myocardial protection in rats. Angiotensin II was delivered to Sprague-Dawley rats subcutaneously, while PMQ (5 mg/kg) was administered by oral gavage; blood pressure was monitored daily. The production of NADPH oxidase was measured, and cardiac hypertrophy and apoptosis were detected. The results revealed that PMQ could downregulate the expression of the NADPH oxidase gene and reduce angiotensin II- induced cardiac hypertrophy and apoptosis in rats. Therefore, we believe that PMQ showed beneficial effects on myocardium in angiotensin II-administered rats, and its potential to be used for treatment of cardiovascular disease deserves further attention.

  4. Silica gel-catalyzed one-pot syntheses in water and fluorescence properties studies of 5-amino-2-aryl-3H-chromeno[4,3,2-de][1,6]naphthyridine-4-carbonitriles and 5-amino-2-aryl-3H-quinolino[4,3,2-de][1,6]naphthyridine-4-carbonitriles.

    PubMed

    Wu, Hui; Lin, Wei; Wan, Yu; Xin, Hai-qiang; Shi, Da-qing; Shi, Yan-hui; Yuan, Rui; Bo, Rong-cheng; Yin, Wei

    2010-01-01

    The silica gel-catalyzed synthesis of 5-amino-2-aryl-3H-chromeno[4,3,2-de][1,6]naphthyridine-4-carbonitriles and 5-amino-2-aryl-3H-quinolino[4,3,2-de][1,6]naphthyridine-4-carbonitriles were simply achieved upon the one-pot cascade reaction of malononitrile with substituted 2-hydroxyacetophenone (or 2-aminoacetophenone) and aromatic aldehyde in aqueous media. The mechanistic investigation results based on electrospray ionization mass spectrometry (ESI-MS) indicated that malononitrile displayed a dual role during this transformation. Thirteen bonds were cleaved and 12 new bonds were constructed in the formation of 5-amino-2-aryl-3H-chromeno[4,3,2-de][1,6]naphthyridine-4-carbonitriles, while only 2 H(2)O molecules were removed. The fluorescence properties screening showed five new compounds have high fluorescence quantum yields.

  5. Eco-friendly methodology to prepare N-heterocycles related to dihydropyridines: microwave-assisted synthesis of alkyl 4-arylsubstituted-6-chloro-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate and 4-arylsubstituted-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione.

    PubMed

    Rodríguez, Hortensia; Martin, Osnieski; Suarez, Margarita; Martín, Nazario; Albericio, Fernando

    2011-11-21

    Here we describe the efficient synthesis of alkyl 4-arylsubstituted-6-chloro-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylates and 4-arylsubstituted-4,7-dihydro-furo[3,4-b]pyridine-2,5(1H,3H)-diones via microwave-accelerated reaction of alkyl 4-arylsubstituted-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylates with the appropriate reagents. This eco-friendly approach to these valuable dihydropyridine derivatives does not involve the harsh or highly contaminating conditions common in classical heating and offers a reduction or even elimination of solvent use and recovery, simplification of the work-up procedures, facility of scale up, and low energy consumption, in addition to moderate to higher yields.

  6. 1-(2-Ethoxyethyl)-1H-pyrazolo[4,3-d]pyrimidines as potent phosphodiesterase 5 (PDE5) inhibitors.

    PubMed

    Tollefson, Michael B; Acker, Brad A; Jacobsen, E J; Hughes, Robert O; Walker, John K; Fox, David N A; Palmer, Michael J; Freeman, Sandra K; Yu, Ying; Bond, Brian R

    2010-05-15

    1H-Pyrazolo[4,3-d]pyrimidines are a class of potent and selective second generation phosphodiesterase 5 (PDE5) inhibitors. This work explores the potency, selectivity and efficacy of 1-(2-ethoxyethyl)-1H-pyrazolo[4,5-d]pyrimidines as PDE5 inhibitors resulting in the advancement of a clinical candidate.

  7. Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations.

    PubMed

    Gluyas, Josef B G; Manici, Valentina; Gückel, Simon; Vincent, Kevin B; Yufit, Dmitry S; Howard, Judith A K; Skelton, Brian W; Beeby, Andrew; Kaupp, Martin; Low, Paul J

    2015-11-20

    A series of cross-conjugated compounds based on an (E)-4,4'-(hexa-3-en-1,5-diyne-3,4-diyl)bis(N,N-bis(4-methoxyphenyl)aniline) skeleton (1-6) have been synthesized. The linear optical absorption properties can be tuned by modification of the substituents at the 1 and 5 positions of the hexa-3-en-1,5-diynyl backbone (1: Si(CH(CH3)2)3, 2: C6H4C≡CSi(CH3)3, 3: C6H4COOCH3, 4: C6H4CF3, 5: C6H4C≡N, 6: C6H4C≡CC5H4N), although attempts to introduce electron-donating (C6H4CH3, C6H4OCH3, C6H4Si(CH3)3) substituents at these positions were hampered by the ensuing decreased stability of the compounds. Spectroelectrochemical investigations of selected examples, supported by DFT-based computational studies, have shown that one- and two-electron oxidation of the 1,2-bis(triarylamine)ethene fragment also results in electronic changes to the perpendicular π-system in the hexa-3-en-1,5-diynyl branch of the molecule. These properties suggest that (E)-hexa-3-en-1,5-diynyl-based compounds could have applications in molecular sensing and molecular electronics.

  8. S-substituted 3,5-dinitrophenyl 1,3,4-oxadiazole-2-thiols and tetrazole-5-thiols as highly efficient antitubercular agents.

    PubMed

    Karabanovich, Galina; Němeček, Jan; Valášková, Lenka; Carazo, Alejandro; Konečná, Klára; Stolaříková, Jiřina; Hrabálek, Alexandr; Pavliš, Oto; Pávek, Petr; Vávrová, Kateřina; Roh, Jaroslav; Klimešová, Věra

    2017-01-27

    Two new classes of antitubercular agents, namely 5-alkylsulfanyl-1-(3,5-dinitrophenyl)-1H-tetrazoles and 2-alkylsulfanyl-5-(3,5-dinitrophenyl)-1,3,4-oxadiazoles, and their structure-activity relationships are described. These compounds possessed excellent activity against Mycobacterium tuberculosis, including the clinically isolated multidrug (MDR) and extensively drug-resistant (XDR) strains, with no cross resistance with first or second-line anti-TB drugs. The minimum inhibitory concentration (MIC) values of the most promising compounds reached 0.03 μM. Furthermore, these compounds had a highly selective antimycobacterial effect because they were completely inactive against 4 gram positive and 4 gram negative bacteria and eight fungal strains and had low in vitro toxicity for four mammalian cell lines, including hepatic cell lines HepG2 and HuH7. Although the structure-activity relationship study showed that the presence of two nitro groups is highly beneficial for antimycobacterial activity, the analogues with a trifluoromethyl group instead of one of the nitro groups maintained a high antimycobacterial activity, which indicates the possibility for further structural optimization of this class of antitubercular agents.

  9. Synthesis of 2-(β-D-glucopyranosylamino)-5-substituted-1,3,4-oxadiazoles for inhibition of glycogen phosphorylase.

    PubMed

    Tóth, Marietta; Szőcs, Béla; Kaszás, Tímea; Docsa, Tibor; Gergely, Pál; Somsák, László

    2013-11-15

    Aromatic aldehyde 4-(2,3,4,6-tetra-O-acetyl-β-d-glucopyranosyl)semicarbazones were synthesized by the addition of different hydrazones onto O-peracetylated β-d-glucopyranosyl isocyanate. Oxidative transformations of these precursors gave O-protected 2-(β-d-glucopyranosylamino)-5-substituted-1,3,4-oxadiazoles. Removal of the O-acetyl protecting groups under Zemplén conditions gave test compounds to show low micromolar inhibition against rabbit muscle glycogen phosphorylase b. Best inhibitors of these series were 4-(β-d-glucopyranosyl)semicarbazones of 4-nitrobenzaldehyde (Ki=4.5μM), 2-naphthaldehyde (Ki=5.5μM) and 2-(β-d-glucopyranosylamino)-5-(4-methylphenyl)-1,3,4-oxadiazole (Ki=12μM).

  10. Ca(2+) signals mediated by Ins(1,4,5)P(3)-gated channels in rat ureteric myocytes.

    PubMed Central

    Boittin, F X; Coussin, F; Morel, J L; Halet, G; Macrez, N; Mironneau, J

    2000-01-01

    Localized Ca(2+)-release signals (puffs) and propagated Ca(2+) waves were characterized in rat ureteric myocytes by confocal microscopy. Ca(2+) puffs were evoked by photorelease of low concentrations of Ins(1,4,5)P(3) from a caged precursor and by low concentrations of acetylcholine; they were also observed spontaneously in Ca(2+)-overloaded myocytes. Ca(2+) puffs showed some variability in amplitude, time course and spatial spread, suggesting that Ins(1,4,5)P(3)-gated channels exist in clusters containing variable numbers of channels and that within these clusters a variable number of channels can be recruited. Immunodetection of Ins(1,4,5)P(3) receptors revealed the existence of several spots of fluorescence in the confocal cell sections, supporting the existence of clusters of Ins(1,4,5)P(3) receptors. Strong Ins(1,4,5)P(3) photorelease and high concentrations of acetylcholine induced Ca(2+) waves that originated from an initiation site and propagated in the whole cell by spatial recruitment of neighbouring Ca(2+)-release sites. Both Ca(2+) puffs and Ca(2+) waves were blocked selectively by intracellular applications of heparin and an anti-Ins(1,4,5)P(3)-receptor antibody, but were unaffected by ryanodine and intracellular application of an anti-ryanodine receptor antibody. mRNAs encoding for the three subtypes of Ins(1,4,5)P(3) receptor and subtype 3 of ryanodine receptor were detected in these myocytes, and the maximal binding capacity of [(3)H]Ins(1,4,5)P(3) was 10- to 12-fold higher than that of [(3)H]ryanodine. These results suggest that Ins(1,4,5)P(3)-gated channels mediate a continuum of Ca(2+) signalling in smooth-muscle cells expressing a high level of Ins(1,4,5)P(3) receptors and no subtypes 1 and 2 of ryanodine receptors. PMID:10861244

  11. Infrared spectrum, structural and optical properties and molecular docking study of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde

    NASA Astrophysics Data System (ADS)

    Mary, Y. Sheena; Panicker, C. Yohannan; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.; Al-Saadi, Abdulaziz A.; Van Alsenoy, C.; War, Javeed Ahmad; Fun, H. K.

    2015-03-01

    The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde have been investigated experimentally and theoretically. The title compound was optimized using at HF and DFT levels of calculations. The B3LYP/6-311++G(d,p) (5D,7F) results and in agreement with experimental infrared bands. The normal modes are assigned using potential energy distribution. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using natural bonding orbital analysis. The frontier molecular orbital analysis is used to determine the charge transfer within the molecule. From molecular electrostatic potential map, it is evident that the negative electrostatic potential regions are mainly localized over the carbonyl group and mono substituted phenyl ring and are possible sites for electrophilic attack and, positive regions are localized around all para substituted phenyl and pyrazole ring, indicating possible sites for nucleophilic attack. First hyperpolarizability is calculated in order to find its role in nonlinear optics. The geometrical parameters are in agreement with experimental data. From the molecular docking studies, it is evident that the fluorine atom attached to phenyl ring and the carbonyl group attached to pyrazole ring are crucial for binding and the results draw us to the conclusion that the compound might exhibit phosphodiesterase inhibitory activity.

  12. Molecular docking studies of (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X=2,3,4,5,6) as potential inhibitors for Alzheimer's disease

    NASA Astrophysics Data System (ADS)

    Premkumar, S.; Asath, R. Mohamed; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

    2016-05-01

    An insilico and density functional theory (DFT) calculations were carried out for (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X-MPNAPC),{X=2,3,4,5,6} to evaluate the potential inhibitors for Alzheimer's disease. The molecular structure of 2-MPNAPC, 3-MPNAPC, 4-MPNAPC, 5-MPNAPC and 6-MPNAPC molecules was optimized by the DFT/B3LYP method with cc-pVTZ basis set using the Gaussian 09 program. The inhibitory nature of the molecules against enzyme acetylcholinesterase (AChE) catalyzes was evaluated by molecular docking studies. The molecular docking parameters such as binding energy, inhibition constant and intermolecular energy were calculated by the AutoDock 4.0 software. The higher binding energy, intermolecular energy and lower inhibition constant values suggested that the 2-MPNAPC molecule has higher inhibitory nature against the AChE catalyzes, which confirm that the 2-MPNAPC molecule is a potential inhibitor for the Alzheimer's disease. The molecular reactivity was also studied by the frontier molecular orbitals analysis.

  13. Identification of diaryl 5-amino-1,2,4-oxadiazoles as tubulin inhibitors: the special case of 3-(2-fluorophenyl)-5-(4-methoxyphenyl)amino-1,2,4-oxadiazole.

    PubMed

    Gakh, Andrei A; Sosnov, Andrey V; Krasavin, Mikhail; Nguyen, Tam Luong; Hamel, Ernest

    2013-03-01

    The combination of experimental (inhibition of colchicine binding) and computational (COMPARE, docking studies) data unequivocally identified diaryl 5-amino-1,2,4-oxadiazoles as potent tubulin inhibitors. Good correlation was observed between tubulin binding and cytostatic properties for all tested compounds with the notable exception of the lead candidate, 3-(3-methoxyphenyl)-5-(4-methoxyphenyl)amino-1,2,4-oxadiazole (DCP 10500078). This compound was found to be substantially more active in our in vitro experiments than the monofluorinated title compound, 3-(2-fluorophenyl)-5-(4-methoxyphenyl)amino-1,2,4-oxadiazole (DCP 10500067/NSC 757486), which in turn demonstrated slightly better tubulin binding activity. Comparative SAR analysis of 25 diaryl 5-amino-1,2,4-oxadiazoles with other known tubulin inhibitors, such as combretastatin A-4 (CA-4) and colchicine, provides further insight into the specifics of their binding as well as a plausible mechanism of action.

  14. Multivalent benzene polyphosphate derivatives are non-Ca(2+)-mobilizing Ins(1,4,5)P3 receptor antagonists.

    PubMed

    Mills, Stephen J; Luyten, Tomas; Erneux, Christophe; Parys, Jan B; Potter, Barry V L

    2012-12-01

    Inositol 1,4,5-trisphosphate [Ins(1,4,5)P31] mobilizes intracellular Ca(2+) through the Ins(1,4,5)P3 receptor [InsP3R]. Although some progress has been made in the design of synthetic InsP3R partial agonists and antagonists, there are still few examples of useful small molecule competitive antagonists. A "multivalent" approach is explored and new dimeric polyphosphorylated aromatic derivatives were designed, synthesized and biologically evaluated. The established weak InsP3R ligand benzene 1,2,4-trisphosphate [Bz(1,2,4)P32] is dimerized through its 5-position in two different ways, first directly as the biphenyl derivative biphenyl 2,2',4,4',5,5'-hexakisphosphate, [BiPh(2,2',4,4',5,5')P68] and with its regioisomeric biphenyl 3,3',4,4',5,5'-hexakisphosphate [BiPh(3,3',4,4',5,5')P611]. Secondly, a linker motif is introduced in a flexible ethylene-bridged dimer (9) with its corresponding 1,2-bisphosphate dimer (10), both loosely analogous to the very weak antagonist 1,2-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid (BAPTA 7). In permeabilized L15 fibroblasts overexpressing type 1 InsP3R, BiPh(2,2',4,4',5,5')P6 (8) inhibits Ins(1,4,5)P3-induced Ca(2+) release in a apparently competitive fashion [IC50 187 nM] and the Bz(1,2,4)P3 dimer (9) is only slightly weaker [IC50 380 nM]. Compounds were also evaluated against type I Ins(1,4,5)P3 5-phosphatase. All compounds are resistant to dephosphorylation, with BiPh(2,2',4,4',5,5')P6 (8), being the most effective inhibitor of any biphenyl derivative synthesized to date [IC50 480 nM] and the Bz(1,2,4)P3 ethylene dimer (9) weaker [IC50 3.55 μM]. BiPh(3,3',4,4',5,5')P6 (11) also inhibits 5-phosphatase [IC50 730 nM] and exhibits unexpected Ca(2+) releasing activity [EC50 800 nM]. Thus, relocation of only a single mirrored phenyl phosphate group in (11) from that of antagonist (8) does not markedly change enzyme inhibitory activity, but elicits a dramatic switch in Ca(2+)-releasing activity. Such new agents demonstrate the

  15. Synthesis and X-ray structural studies of Cd(II) and Ni(II) complexes of 5-(4-methoxy phenyl), 5-(2-pyridyl) and 5-(2-methoxy phenyl)-1,3,4-oxadiazole-2-thione

    NASA Astrophysics Data System (ADS)

    Bharty, M. K.; Bharti, A.; Dani, R. K.; Dulare, R.; Bharati, P.; Singh, N. K.

    2012-03-01

    Three new mixed ligand complexes [Cd(en)2(4-mpot)2] (1) [Ni(2-pytone)2(en)2] (2) and [Ni(2-mpot)2(en)2] (3) {4-mpot = 5-(4-methoxy-phenyl)-1,3,4-oxadiazole-2-thione, 2-pytone = 5-(2-pyridyl)-1,3,4-oxadiazole-2-thione, 2-mpot = 5-(2-methoxy-phenyl)-1,3,4-oxadiazole-2-thione} have been prepared containing en as co-ligand. Potassium N-(4-methoxy benzoyl)-hydrazinecarbodithioate cyclized to 5-(4-methoxy-phenyl)-1,3,4-oxadiazole-2-thiol on addition of tetrabutylammonium bromide which then reacted with Cd(OAc)2·2H2O and ethylenediamine to form complex 1, whereas potassium N-(2-methoxy benzoyl/pyridine-2-carbonyl)-hydrazinecarbodithioates (RCONHNHCSSK) underwent cyclization during complexation in the presence of en to give the complexes of the corresponding 5-aryl-1,3,4-oxadiazole-2-thiones. The complexes have been characterized by physicochemical techniques and single crystal X-ray structure determination. In the complexes the metal center has a six coordinate octahedral arrangement coordinated by 4N atoms of two en and two covalently bonded N atoms of the oxadiazole-2-thione anions. All the complexes contain extended hydrogen bonding providing supramolecular framework.

  16. Photoluminescence and electrical properties of Er3+-doped Na0.5Bi4.5Ti4O15—Bi4Ti3O12 inter-growth ferroelectric ceramics

    NASA Astrophysics Data System (ADS)

    Jiang, Yalin; Jiang, Xiangping; Chen, Chao; Chen, Yunjing; Jiang, Xingan; Tu, Na

    2017-03-01

    Upconversion (UC) and electrical properties of Na0.5Bi8.5- x ErxTi7O27 (NBT-BIT- xEr, 0.00⩽ x⩽0.25) ceramics were studied. Structural analysis revealed that a single inter-growth structured phase exists in all samples and the Er3+ ion substituting for Bi3+ at the A-site increases the orthorhombic distortion. Under the 980 nm laser excitation, two characteristic green emission bands and one red emission band were situated at 527, 548 and 670 nm, corresponding to the transitions 2H11/2 → 4I15/2, 4S3/2 → 4I15/2 and 4F9/2 → 4I15/2, respectively. The optimal photoluminescence (PL) were found in the NBT-BIT-0.20Er sample, and the emission color transforms from green to yellowish green. Temperature dependence of fluorescence intensity ratio (FIR) for NBT-BIT-0.20Er was measured ranging from 290 to 440 K and its maximum sensitivity was calculated to be about 0.0020 K-1 at 290 K. Dielectric measurements indicated that T C slightly increased simultaneously with the decrease of tan δ. Therefore, this ceramic has potential applications for high-temperature multifunctional devices.

  17. Influence of medium acidity upon the luminescence properties of 2,5-diphenyl-1,3,4-oxadiazole and 2,5-diphenyl-1,3-oxazole

    NASA Astrophysics Data System (ADS)

    Trifonov, Rostislav E.; Rtishchev, Nikolai I.; Ostrovskii, Vladimir A.

    1996-12-01

    The luminescence properties of 2,5-diphenyl-1,3,4-oxadiazole and 2,5-diphenyl-1,3-oxazole in aqueous solutions of sulfuric acid (pH 7 to Ho - 10) were studied. The spectral parameters are essentially acidity dependent, which is due to the acid-base equilibria of these heterocycles both in the ground and in the first excited singlet states. The difference between these two compounds is governed by their dissimilar solvation. The basicity constants of 2,5-diphenyl-1,3,4-oxadiazole in the S0 state (p KBH+ = - 2.49) and 2,5-diphenyl-1,3-oxazole in the S0 and S1 states ( pK BH+ = -1.93, pK BH+∗ = 1.95) were experimentally obtained. The enthalpies of formation, electron charge density, and geometry of the bases and corresponding conjugate acids in the S0 and S1 states were calculated by the MNDO method.

  18. Eight new anthocyanins, ternatins C1-C5 and D3 and preternatins A3 and C4 from young clitoria ternatea flowers

    PubMed

    Terahara; Toki; Saito; Honda; Matsui; Osajima

    1998-11-01

    Eight new anthocyanins 1-8 (ternatins C1, C2, C3, C4, C5, and D3 and preternatins A3 and C4) were isolated from Clitoria ternatea flowers. By the application of chemical, UV-vis, and FABMS methods, the structures of 1-6 were postulated as delphinidin 3-malonylglucoside having 3'-GCGC-5'-G, 3'-GCGCG-5'-G, 3'-GC-5'-G, 3'-GCG-5'-G, 3'-G-5'-G, and 3'-GC-5'-GC, and compounds 7 and 8 as delphinidin 3-glucoside having 3'-GCG-5'-GCG and 3'-GCG-5'-G as side chains, respectively, in which Dp is delphinidin, G is D-glucose, and C is p-coumaric acid. The structures of the compounds 1, 3-5, and 7 were established completely by additional NMR methods.

  19. The antinociceptive effect of 4-substituted derivatives of 5-(4-chlorophenyl)-2-(morpholin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione in mice.

    PubMed

    Joanna, Listos; Talarek, Sylwia; Orzelska, Jolanta; Fidecka, Sylwia; Wujec, Monika; Plech, Tomasz

    2014-04-01

    The aim of the present experiments was to examine the antinociceptive activity of 4-substituted derivatives of 5-(4-chlorophenyl)-2-(morpholin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione in mice. The compounds were synthesized using the so-called Mannich reaction and their structures were confirmed using IR and 1H-NMR spectra. The antinociceptive activity was investigated in two behavioral tests: the hot plate test and the writhing test. For preliminary estimation of other behavioral effects, the locomotor activity of mice, the motor coordination in the rota-rod test, and the myorelaxation in the chimney test were also studied. The changes in body temperature of animals were also recorded. We demonstrated that all examined compounds produced antinociceptive effect, both in the hot plate test and in the writhing test, without impact on the motor coordination and myorelaxation of animals. The pharmacological effect of all drugs has been developed within 60 min after administration of drugs; and in two cases (T-103 and T-104), it has been a short-lasting effect (up to 90 min). Two compounds (T-100 and T-102) also inhibited the locomotor activity of animals. T-104 induced the changes in body temperature of mice. Generally, we demonstrated that combination of two different heterocyclic systems (morpholine and 1,2,4-triazole) might be beneficial for reduction of nociception.

  20. Do Hours Spent Viewing Television at Ages 3 and 4 Predict Vocabulary and Executive Functioning at Age 5?

    ERIC Educational Resources Information Center

    Blankson, A. Nayena; O'Brien, Marion; Leerkes, Esther M.; Calkins, Susan D.; Marcovitch, Stuart D.

    2015-01-01

    We examined the impact of television viewing at ages 3 and 4 on vocabulary and at age 5 on executive functioning in the context of home learning environment and parental scaffolding. Children (N = 263) were seen in the lab when they were 3 years old and then again at ages 4 and 5. Parents completed measures assessing child television viewing and…

  1. Stability of ferric complexes with 3-hydroxyflavone (flavonol), 5,7-dihydroxyflavone (chrysin), and 3',4'-dihydroxyflavone.

    PubMed

    Engelmann, Mark D; Hutcheson, Ryan; Cheng, I Francis

    2005-04-20

    The acid dissociation and ferric stability constants for complexation by the flavonoids 3-hydroxyflavone (flavonol), 5,7-dihydroxyflavone (chrysin), and 3',4'-dihydroxyflavone in 50:50 (v/v) ethanol/water are determined by pH potentiometric and spectrophotometric titrations and the linear least-squares curve-fitting program Hyperquad. Over the entire range of pH and reagent concentrations spanning the titration experiments, the stoichiometry for iron-flavonoid complex formation was 1:1 for all three flavonoids examined. The three flavonoids were chosen for their hydroxy substitution pattern, with each possessing one of the three most commonly suggested sites for metal binding by the flavonoids. On the basis of the calculated stability constants, the intraflavonoid-binding site competition is illustrated as a function of pH via speciation curves. The curves indicate that the binding site comprised of the 3',4'-hydroxy substitutions, the catecholic site, is most influential for ferric complexation at the physiological pH of 7.4. The possibility for antioxidant activity by flavonoid chelation of ferric iron in the presence of other competitive physiological complexing agents is demonstrated through additional speciation calculations.

  2. Functional differences in hepatitis C virus nonstructural (NS) 3/4A- and 5A-specific T cell responses

    PubMed Central

    Holmström, Fredrik; Chen, Margaret; Balasiddaiah, Anangi; Sällberg, Matti; Ahlén, Gustaf; Frelin, Lars

    2016-01-01

    The hepatitis C virus nonstructural (NS) 3/4A and NS5A proteins are major targets for the new direct-acting antiviral compounds. Both viral proteins have been suggested as modulators of the response to the host cell. We have shown that NS3/4A- and NS5A-specific T cell receptors confer different effector functions, and that killing of NS3/4A-expressing hepatocytes is highly dependent on IFN-γ. We here characterize the functional differences in the T cell responses to NS3/4A and NS5A. NS3/4A- and NS5A-specific T cells could be induced at various frequencies in wild-type-, NS3/4A-, and NS5A-transgenic mice. Priming of NS5A-specific T cells required a high DNA dose, and was unlike NS3/4A dependent on both CD4+ and CD8+ T cells, but less influenced by CD25+/GITR+ regulatory T cells. The presence of IL-12 greatly improved specific CD8+ T cell priming by NS3/4A but not by NS5A, suggesting a less dependence of IFN-γ for NS5A. This notion was supported by the observation that NS5A-specific T cells could eliminate NS5A-expressing hepatocytes also in the absence of IFN-γ-receptor-2. This supports that NS3/4A- and NS5A-specific T cells become activated and eliminate antigen expressing, or infected hepatocytes, by distinct mechanisms, and that NS5A-specific T cells show an overall less dependence of IFN-γ. PMID:27141891

  3. (3-Methyl-3a,4,7,7a-tetra­hydro-5H-4,7-methano­isoxazolo[4,5-d][1,2]oxazin-5-yl)(phen­yl)methanone

    PubMed Central

    Lough, Alan J.; Nagireddy, Jaipal R.; Tam, William

    2014-01-01

    The title compound, C14H14N2O3, is the exo isomer with a syn arrangement of two O atoms in the isoxazole and oxazine rings. The dihedral angle between the isoxazole and phenyl rings is 60.38 (4)°. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules, forming a three-dimensional network. The isoxazole O atom is an acceptor for three of these hydrogen bonds. PMID:24860351

  4. Toxicity of Nitroguanidine, Nitroglycerin, Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX), and 2,4,6-Trinitrotoluene (TNT) to Selected Freshwater Aquatic Organisms

    DTIC Science & Technology

    1993-04-01

    family in the class Osteichthyes, preferably a commercially or recreationally important warm water species, 3) third family in the phylum Chordata which...may be a fish or other aquatic Chordata , 4) planktonic crustacean, 5) benthic crustacean, 6) insect, 7) family in a phylum other than Arthropoda or... Chordata , and 8) family in any order of insect or any phylum not already represented. 2.1.2 Criterion Continuous Concentration The Criterion Continuous

  5. Transformation of vanadinite [Pb5 (VO4 )3 Cl] by fungi.

    PubMed

    Ceci, Andrea; Rhee, Young Joon; Kierans, Martin; Hillier, Stephen; Pendlowski, Helen; Gray, Nia; Persiani, Anna Maria; Gadd, Geoffrey Michael

    2015-06-01

    Saprotrophic fungi were investigated for their bioweathering effects on the vanadium- and lead-containing insoluble apatite group mineral, vanadinite [Pb5 (VO4 )3 Cl]. Despite the insolubility of vanadinite, fungi exerted both biochemical and biophysical effects on the mineral including etching, penetration and formation of new biominerals. Lead oxalate was precipitated by Aspergillus niger during bioleaching of natural and synthetic vanadinite. Some calcium oxalate monohydrate (whewellite) was formed with natural vanadinite because of the presence of associated ankerite [Ca(Fe(2+) ,Mg)(CO3 )2 ]. Aspergillus niger also precipitated lead oxalate during growth in the presence of lead carbonate, vanadium(V) oxide and ammonium metavanadate, while abiotic tests confirmed the efficacy of oxalic acid in solubilizing vanadinite and precipitating lead as oxalate. Geochemical modelling confirmed the complexity of vanadium speciation, and the significant effect of oxalate. Oxalate-vanadium complexes markedly reduced the vanadinite stability field, with cationic lead(II) and lead oxalate also occurring. In all treatments and geochemical simulations, no other lead vanadate, or vanadium minerals were detected. This research highlights the importance of oxalate in vanadinite bioweathering and suggests a general fungal transformation of lead-containing apatite group minerals (e.g. vanadinite, pyromorphite, mimetite) by this mechanism. The findings are also relevant to remedial treatments for lead/vanadium contamination, and novel approaches for vanadium recovery.

  6. Sonochemical synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

    SciTech Connect

    Lee, Kien-Yin

    1996-05-01

    The synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from trichlorotrinitrobenzene (TCTNB) in toluene and ammonium hydroxide solution under the influence of ultrasonic waves was investigated. When the two-phase reaction mixture was irradiated with high intensity ultrasound at ambient temperature, fine-particle TATB (FP-TATB) was produced. This sonochemically produced TATB powder is lemon color in appearance and was analyzed to have the same explosive properties as reported in the literature. That is, it is insensitive to impact stimuli, and thermally stable. The median particle diameter of FP-TATB was calculated to be around 14 {mu}m, and the powder can be pressed to a density of 1.82 g/cm{sup 3} without a binder. The amination process is simple and requires neither the monitoring of the ammonia gas pressure nor the controlling of the reaction temperature during amination reaction, and we anticipate no problem in large scale production of FP-TATB.

  7. The Hydrothermal NH 4/V/P/H 2O and K/v/p/n(c 2H 5) 3/H 2O Systems at 473 K and the Crystal Structures of NH 4VOPO 4and (nh 4) 3V 2O 3(VO)(PO 4) 2(HPO 4)

    NASA Astrophysics Data System (ADS)

    Schindler, Michael; Joswig, Werner; Baur, Werner H.

    1997-12-01

    An examination of the NH 4/VO 5/P/H 2O system at 473 K under hydrothermal conditions yielded the (NH 4) 3V 2O 3(VO)(PO 4) 2(HPO 4) and NH 4VOPO 4phases. The crystal structure of the first compound is isotypical with the corresponding Tl +and K +phases. The cations NH +4and Tl +have similar coordinations against oxygen. The investigation of the crystal structure of the second compound (space group Pn2 n) shows it to be related to other ABO TO 4phases of the potassium titanyl phosphate type with A=Na +, Ag +, NH +4, Rb +, K +, and Tl +, and B=Ti 4+, V 4+, Sn 4+, Fe 4+, Ge 4+, Ga 3+, Zr 4+, Sb 5+, and Nb 5+, and T=P 5+, Ge 4+, Si 4+, and As 5+, but none of them crystallize in space group Pn2 n. In the K/V/P/N(C 2H 5) 3/H 2O system, three different K phases were found: K 0.5VOPO 4·1.5H 2O, KVOPO 4, and K-FVP-1 (Frankfurt vanadium phosphate, one, or for short, FVP-1). The microporous K-FVP-1 compound was synthesized in a similar pH range as the isotypic Na-FVP-1 phase. The V 4+/V 5+ratio of K-FVP-1 varies from 3.5(1)/1.5(1) to 1.6(1)/3.4(1) and the corresponding lattice constants range from 16.0013(6) to 15.7665(4) Å.

  8. RELAP5-3D Developmental Assessment: Comparison of Versions 4.2.1i and 4.1.3i

    SciTech Connect

    Bayless, Paul D.

    2014-06-01

    Figures have been generated comparing the parameters used in the developmental assessment of the RELAP5-3D code using versions 4.2.1i and 4.1.3i. The figures, which are the same as those used in Volume III of the RELAP5-3D code manual, compare calculations using the semi-implicit solution scheme with available experiment data. These figures provide a quick, visual indication of how the code predictions changed between these two code versions and can be used to identify cases in which the assessment judgment may need to be changed in Volume III of the code manual. Changes to the assessment judgments made after reviewing all of the assessment cases are also provided.

  9. RELAP5-3D Developmental Assessment: Comparison of Versions 4.0.3is and 2.4.2is

    SciTech Connect

    Paul D. Bayless

    2012-09-01

    Figures have been generated comparing the parameters used in the developmental assessment of the RELAP5-3D code using versions 4.0.3is and 2.4.2is. The figures, which are the same as those used in Volume III of the RELAP5-3D code manual, compare calculations using the semi-implicit solution scheme with available experiment data. These figures provide a quick, visual indication of how the code predictions changed between these two code versions and can be used to identify cases in which the assessment judgment may need to be changed in Volume III of the code manual. Changes to the assessment judgments made after reviewing all of the assessment cases are also provided.

  10. Infectivity, transmission and pathogenicity of H5 highly pathogenic avian influenza clade 2.3.4.4 (H5N8 and H5N2) United States index viruses in Pekin ducks and Chinese geese

    Technology Transfer Automated Retrieval System (TEKTRAN)

    In late 2014, a H5N8 highly pathogenic avian influenza (HPAI) virus, clade 2.3.4.4, spread by migratory birds into North America mixing with low pathogenicity AI viruses to produce a H5N2 HPAI virus. The H5N8 and H5N2 HPAI viruses were detected initially in wild waterfowl and backyard birds, and lat...

  11. An estimate of the PH3, CH3D, and GeH4 abundances on Jupiter from the Voyager IRIS data at 4.5 microns

    NASA Technical Reports Server (NTRS)

    Drossart, P.; Encrenaz, T.; Combes, M.; Kunde, V.; Hanel, R.

    1982-01-01

    No evidence is found for large scale phosphine abundance variations over Jovian latitudes between -30 and +30 deg, in PH3, CH3D, and GeH4 abundances derived from the 2100-2250/cm region of the Voyager 1 IRIS spectra. The PH3/H2 value of (4.5 + or - 1.5) X 10 to the -7th derived from atmospheric regions corresponding to 170-200 K is 0.75 + or - 0.25 times the solar value, and suggests that the PH3/H2 ratio on Jupiter decreases with atmospheric pressure upon comparison with other PH3 determinations at 10 microns. In the 200-250 K region, CH3D/H2 and GeH4/H2 ratios of 2.0 X 10 to the -7th and 1.0 X 10 to the -9th, respectively, are derived within a factor of 2.0. Assuming a C/H value of 0.001, as derived from Voyager, the CH3D/H2 ratio obtained in this study implies a D/H ratio of 0.000018. This is in agreement with the interstellar medium value.

  12. Synthesis and molecular characterization of 5,5‧-((2,4-dichlorophenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione)

    NASA Astrophysics Data System (ADS)

    Barakat, Assem; Al-Najjar, Hany J.; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Mabkhot, Yahia Nasser; Ghabbour, Hazem A.; Fun, Hoong-Kun

    2015-03-01

    A simple, economical, and green approach to the synthesis of 5,5‧-((2,4-dichlorophenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione) 4 using a tandem Aldol condensation-Michael addition process in aqueous diethylamine medium was described. The 3D structure of the latter was confirmed by single-crystal X-ray structure determination. The molecular structure of the titled compound was calculated using DFT B3LYP/6-311G(d,p) method. The calculated geometric parameters are in good agreement with the experimental data obtained from our reported X-ay structure. The two pyrimidinetrione rings have C16 and C20 atoms deviated significantly from the ring plane. The electronic spectra of the studied compound have been calculated using the TD-DFT method. The longest wavelength band (257.8 nm, f = 0.0276) occurs due to H → L (86%) transition. The 1H and 13C NMR calculated chemical shifts using GIAO method showed good correlation with the experimental data. The molecular electrostatic potential (MEP) showed that the most reactive sites for electrophilic and nucleophilic attacks are the carbonyl oxygen (O5) and the H21 atoms, respectively. The NBO calculations were performed to predict the natural atomic charges at the different atomic sites and to study the different intramolecular charge transfer (ICT) interactions occurring in the studied system. Interestingly, there is some delocalization of electron densities from the occupied σ-type NBO of the C20sbnd H21 to the unoccupied π∗-NBO of the two adjacent carbonyl groups.

  13. Defining the functional domain of programmed cell death 10 through its interactions with phosphatidylinositol-3,4,5-trisphosphate.

    PubMed

    Dibble, Christopher F; Horst, Jeremy A; Malone, Michael H; Park, Kun; Temple, Brenda; Cheeseman, Holly; Barbaro, Justin R; Johnson, Gary L; Bencharit, Sompop

    2010-07-23

    Cerebral cavernous malformations (CCM) are vascular abnormalities of the central nervous system predisposing blood vessels to leakage, leading to hemorrhagic stroke. Three genes, Krit1 (CCM1), OSM (CCM2), and PDCD10 (CCM3) are involved in CCM development. PDCD10 binds specifically to PtdIns(3,4,5)P3 and OSM. Using threading analysis and multi-template modeling, we constructed a three-dimensional model of PDCD10. PDCD10 appears to be a six-helical-bundle protein formed by two heptad-repeat-hairpin structures (alpha1-3 and alpha4-6) sharing the closest 3D homology with the bacterial phosphate transporter, PhoU. We identified a stretch of five lysines forming an amphipathic helix, a potential PtdIns(3,4,5)P3 binding site, in the alpha5 helix. We generated a recombinant wild-type (WT) and three PDCD10 mutants that have two (Delta2KA), three (Delta3KA), and five (Delta5KA) K to A mutations. Delta2KA and Delta3KA mutants hypothetically lack binding residues to PtdIns(3,4,5)P3 at the beginning and the end of predicted helix, while Delta5KA completely lacks all predicted binding residues. The WT, Delta2KA, and Delta3KA mutants maintain their binding to PtdIns(3,4,5)P3. Only the Delta5KA abolishes binding to PtdIns(3,4,5)P3. Both Delta5KA and WT show similar secondary and tertiary structures; however, Delta5KA does not bind to OSM. When WT and Delta5KA are co-expressed with membrane-bound constitutively-active PI3 kinase (p110-CAAX), the majority of the WT is co-localized with p110-CAAX at the plasma membrane where PtdIns(3,4,5)P3 is presumably abundant. In contrast, the Delta5KA remains in the cytoplasm and is not present in the plasma membrane. Combining computational modeling and biological data, we propose that the CCM protein complex functions in the PI3K signaling pathway through the interaction between PDCD10 and PtdIns(3,4,5)P3.

  14. Vasodilation effect of 2-benzyl-5-hydroxy-6-methoxy-3, 4-dihydroisoquinolin-1-one.

    PubMed

    Xu, Wei-Qi; Xiong, Zhi-Zheng; Chen, Ting-Ting; Gao, Xiao-Yan; Yu, Hang; Zhang, San-Qi; Cao, Yong-Xiao

    2012-08-01

    A 2-Benzyl-5-hydroxy-6-methoxy-3, 4-dihydroisoquinolin-1-one (ZC2) is a newly synthesized isoquinolinone compound. Its effect on vasodilation was evaluated in the present study. Isometric tension of rat artery rings was recorded by a sensitive myography system in vitro. The results showed that ZC2 relaxed rat mesenteric arteries pre-contracted by KCl, phenylephrine and 9, 11- dideoxy- 11α, 9α-epoxymethano-prostaglandin F2α (U46619), and abdominal aorta pre-contracted by KCl in a concentration-dependent manner. The ZC2-induced vasodilation was not affected by an endothelium denudation. ZC2 rightwards shifted the concentration-contraction curves, induced by KCl, phenylephrine, and 5-hydroxytryptamine (5-HT) in a non-parallel manner, which suggests that the vasodilation effects are most likely via voltage-dependent calcium channel (VDCC) and receptor-operated calcium channel (ROCC). Moreover, in Ca(2+)-free medium, ZC2 concentration-dependently depressed the vasoconstrictions induced by phenylephrine and CaCl(2), and decreased a contractile response induced by caffeine, which indicates a role of extracellular Ca(2+) influx inhibition through VDCC and ROCC, and intracellular Ca(2+) release from Ca(2+) store via the ryanodine receptors. Glibenclamide did not affect the vasodilation induced by ZC2, suggesting that ATP sensitive potassium channel is not involved in the vasodilation. The results indicate that ZC2 induces vasodilation by inhibiting the VDCC and ROCC, and receptormediated Ca(2+) influx and release. The inhibition of intracellular Ca(2+) release may be mediated via the ryanodine receptors.

  15. Inositol 1,3,4,5-tetrakisphosphate and not phosphatidylinositol 3,4-bisphosphate is the probable precursor of inositol 1,3,4-trisphosphate in agonist-stimulated parotid gland.

    PubMed Central

    Downes, C P; Hawkins, P T; Irvine, R F

    1986-01-01

    When [3H]inositol-prelabelled rat parotid-gland slices were stimulated with carbachol, noradrenaline or Substance P, the major inositol trisphosphate produced with prolonged exposure to agonists was, in each case, inositol 1,3,4-trisphosphate. Much lower amounts of radioactivity were present in the inositol 1,4,5-trisphosphate fraction separated by anion-exchange h.p.l.c. Analysis of the inositol trisphosphate head group of phosphatidylinositol bisphosphate in [32P]Pi-labelled parotid glands showed the presence of phosphatidylinositol 4,5-bisphosphate, but no detectable phosphatidylinositol 3,4-bisphosphate. Carbachol-stimulated [3H]inositol-labelled parotid glands contained an inositol polyphosphate with the chromatographic properties and electrophoretic mobility of an inositol tetrakisphosphate, the probable structure of which was determined to be inositol 1,3,4,5-tetrakisphosphate. Since an enzyme in erythrocyte membranes is capable of degrading this tetrakisphosphate to inositol 1,3,4-trisphosphate, it is suggested to be the precursor of inositol 1,3,4-trisphosphate in parotid glands. PMID:2432882

  16. Synthesis of Some New 3, 5-Bis (substituted) Pyrazoles and Isoxazoles Based on (N’1E, N’3E)- N’1, N’3-Bis (3, 4, 5-substitutedbenzlidene) Malonohydrazide under Solvothermal Conditions

    PubMed Central

    Abdu Musad, Ebraheem; Lokanatha Rai, Kuriya Madavu; Byrappa, Kullaiah

    2010-01-01

    The new 3,5-(substituted) pyrazoles and isoxazoles were prepared by reaction of (N’1E, N’3E)- N’1, N’3-bis (3,4,5-substitutedbenzylidene)malonohydrazide with hydrazine hydrate and hydroxylamine hydrochloride respectively under solvothermal conditions involving an ecofriendly method without any environmental pollution, the yield are in the range of 75–96%. The structure of the new compounds were established using elemental analysis, IR, 1H NMR, 13C NMR. PMID:23675175

  17. Enantiomerically pure isophorone diamine [3-(aminomethyl)-3,5,5-trimethylcyclohexylamine]: a chiral 1,4-diamine building block made available on large scale.

    PubMed

    Berkessel, Albrecht; Roland, Katrin; Schröder, Michael; Neudörfl, Jörg M; Lex, Johann

    2006-12-08

    Isophorone diamine [IPDA, 3-(aminomethyl)-3,5,5-trimethylcyclohexylamine] is a chiral non-C2-symmetric 1,4-diamine which is produced industrially on large scale as the mixture of all four stereoisomers (cis/trans ca. 3:1). Starting from this industrial bulk product, the preparation of the bis-tosyl, bis-Fmoc, bis-Boc and bis-Z derivatives of cis-IPDA, the preparation of the pure cis enantiomers by HPLC on chiral stationary phase, and the assignment of absolute configurations to the isolated enantiomers are described. We furthermore report an efficient method for the optical resolution of IPDA by salt formation with dibenzoyl tartaric acid. The latter method conveniently affords enantiomerically pure cis-IPDA in 100 g quantities. A number of salen ligands have been prepared from this enantiomerically pure 1,4-diamine and fully characterized. The nickel complex of one of the salen ligands was prepared and analyzed by X-ray crystallography. The crystal structure of the Ni4L4 complex illustrates the pronounced preference of cis-IPDA for adopting the chair conformation in which both the amino- and the aminomethyl substituents occupy equatorial positions. As a consequence, the two salicylidene imine moieties of one ligand molecule do not converge on one metal ion, but act as bridging ligands between two nickel ions.

  18. 3-Methyl­sulfanyl-5-phenyl-1,2,4-triazine

    PubMed Central

    Hamri, Salha; Hafid, Abderrafia; Khouili, Mostafa; El Ammari, Lahcen; Ketatni, El Mostafa

    2014-01-01

    In the mol­ecule of the title compound, C10H9N3S, the dihedral angle between the triazine and phenyl rings is 11.77 (7)°. In the crystal, mol­ecules are linked by π–π stacking inter­actions [centroid–centroid distances = 3.7359 (3) and 3.7944 (4) Å], forming layers parallel to the bc plane. PMID:24940289

  19. Antineoplastic agents. 515. Synthesis of human cancer cell growth inhibitors derived from 3,4-methylenedioxy-5,4'-dimethoxy-3'-amino-Z-stilbene.

    PubMed

    Pettit, George R; Anderson, Collin R; Gapud, Eric J; Jung, M Katherine; Knight, John C; Hamel, Ernest; Pettit, Robin K

    2005-08-01

    Further structure-activity relationship (SAR) exploration of 3,4-methylenedioxy-5,4'-dimethoxy-3'-amino-Z-stilbene (1a) derivatives resulted in the efficient synthesis of tyrosine amide hydrochloride 9, two tyrosine amide phosphate prodrugs (3a and 6), and sodium aspartate amide 11. Two additional cancer cell growth inhibitors (14 and 16) were synthesized by employing peptide coupling between amine 1a and the Dap unit of dolastatin 10 (4a) to yield amide 14 followed by Dov-Val-Dil (15) to yield peptide 16. The latter represents a combination of stilbene 1a with the des-Doe tetrapeptide unit of the powerful tubulin assembly inhibitor dolastatin 10. Peptide 16 was examined for potential binding to tubulin in the vinca and/or colchicine regions and found to perform primarily as a relative of dolastatin 10. Amide 14 had anticryptococcal and antibacterial activities.

  20. Global mapping of highly pathogenic avian influenza H5N1 and H5Nx clade 2.3.4.4 viruses with spatial cross-validation

    PubMed Central

    Dhingra, Madhur S; Artois, Jean; Robinson, Timothy P; Linard, Catherine; Chaiban, Celia; Xenarios, Ioannis; Engler, Robin; Liechti, Robin; Kuznetsov, Dmitri; Xiao, Xiangming; Dobschuetz, Sophie Von; Claes, Filip; Newman, Scott H; Dauphin, Gwenaëlle; Gilbert, Marius

    2016-01-01

    Global disease suitability models are essential tools to inform surveillance systems and enable early detection. We present the first global suitability model of highly pathogenic avian influenza (HPAI) H5N1 and demonstrate that reliable predictions can be obtained at global scale. Best predictions are obtained using spatial predictor variables describing host distributions, rather than land use or eco-climatic spatial predictor variables, with a strong association with domestic duck and extensively raised chicken densities. Our results also support a more systematic use of spatial cross-validation in large-scale disease suitability modelling compared to standard random cross-validation that can lead to unreliable measure of extrapolation accuracy. A global suitability model of the H5 clade 2.3.4.4 viruses, a group of viruses that recently spread extensively in Asia and the US, shows in comparison a lower spatial extrapolation capacity than the HPAI H5N1 models, with a stronger association with intensively raised chicken densities and anthropogenic factors. DOI: http://dx.doi.org/10.7554/eLife.19571.001 PMID:27885988

  1. Roles of 3,3′,4′,5-tetrachlorosalicylanilide in regulating extracellular electron transfer of Shewanella oneidensis MR-1

    PubMed Central

    Wang, Yong-Peng; Yu, Sheng-Song; Zhang, Hai-Ling; Li, Wen-Wei; Cheng, Yuan-Yuan; Yu, Han-Qing

    2015-01-01

    Microbial extracellular electron transfer (EET) is critically involved in many pollutant conversion processes in both natural environment and engineered bioelectrochemical systems (BES), but typically with limited efficiency and poor controllability. In this study, we discover an important role of uncouplers in affecting the microbial energy metabolism and EET. Dose of lower-concentration 3,3′,4′,5-tetrachlorosalicylanilide (TCS) in the anolyte promoted the current generation and substrate degradation of an MFC inoculated with Shewanella oneidensis MR-1. However, higher TCS dosage caused obvious microbial inhibition. Our results suggest a previously unknown role of uncouplers in regulating the microbial EET. In addition, the underlying mechanisms of such processes are investigated. This work broadens our view about the EET behaviors of microorganisms in real water environment where uncouplers are usually present, and suggests a possible new approach to regulate microbial EET in BES. PMID:25612888

  2. Influence of structure 3,5,7,3‧,4‧-Pentahydroxyflavone-based polymer films on their optical transparency

    NASA Astrophysics Data System (ADS)

    Mishurov, Dmytro; Voronkin, Andrii; Roshal, Alexander; Bogatyrenko, Sergey

    2017-02-01

    Optical properties and morphology of polymer films based on diglycidyl ether of bis-phenol A and on natural compound 3,5,7,3‧,4‧-pentahydroxyflavone (quercetin) using UV-vis spectroscopy, scanning electron microscopy and powder X-ray diffraction methods have been investigated. The influence of ordering degree of the polymers, flexibility of their chains, intensity of intermolecular interaction between the quercetine moieties on the polymers' morphology was discussed. It is shown that all the quercetine-based polymer films are transparent at visible and near infrared regions beginning from 420 to 450 nm. Low optical transparency in the short-wavelength region can be explained the self-absorption of quercetin moieties in the polymer chains.

  3. Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

    PubMed

    Ni, Haiwei; Zhang, Yu; Zhang, Fang; Zhao, Jianying; Wu, Liubi; Chu, Xiaozhong

    2015-03-05

    3-(2,6-Dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine (DNOI) was synthesized and characterized by X-ray diffraction, FT-IR, FT-Raman and UV-Vis spectra. The X-ray diffraction study showed that DNOI has a one dimensional configuration, due to the intermolecular C9H⋯O1 and N4H⋯O2 hydrogen bonds. The benzene ring and the oxadiazine rings are tilted with respect to each other by 63.07° (C3N1C5C6). Vibrational spectra and electronic spectra measurements were made for the compound. Optimized geometrical structure and harmonic vibrational frequencies were computed with DFT (B3LYP, B3P86, and M062X) methods using 6-311++G(d,p) basis set. Assignments of the observed spectra were proposed. The equilibrium geometries computed by all of the methods were compared with X-ray diffraction results. The absorption spectra of the title compound were computed both in gas phase and in CH3OH solution using TD-B3LYP/6-311++G(d,p) and PCM-B3LYP/6-311++G(d,p) approaches, respectively. The calculated results provide a good description of positions of the bands maxima in the observed electronic spectrum. Temperature dependence of thermodynamic parameters in the range of 100-1000K were determined, entropy, heat capacity and enthalpy changes were increasing with temperature increasing, while for Gibbs free energy is decreasing with temperature increasing. The bond orbital occupancies, contribution from parent natural bond orbital (NBO), the natural atomic hybrids was calculated and discussed.

  4. 3,4-Methylenedioxyamphetamine (MDA) analogues exhibit differential effects on synaptosomal release of 3H-dopamine and 3H-5-hydroxytryptamine

    SciTech Connect

    McKenna, D.J.; Guan, X.M.; Shulgin, A.T. )

    1991-03-01

    The effect of various analogues of the neurotoxic amphetamine derivative, MDA (3,4-methylenedioxyamphetamine) on carrier-mediated, calcium-independent release of 3H-5-HT and 3H-DA from rat brain synaptosomes was investigated. Both enantiomers of the neurotoxic analogues MDA and MDMA (3,4-methylenedioxymethamphetamine) induce synaptosomal release of 3H-5-HT and 3H-DA in vitro. The release of 3H-5-HT induced by MDMA is partially blocked by 10(-6) M fluoxetine. The (+) enantiomers of both MDA and MDMA are more potent than the (-) enantiomers as releasers of both 3H-5-HT and 3H-DA. Eleven analogues, differing from MDA with respect to the nature and number of ring and/or side chain substituents, also show some activity in the release experiments, and are more potent as releasers of 3H-5-HT than of 3H-DA. The amphetamine derivatives {plus minus}fenfluramine, {plus minus}norfenfluramine, {plus minus}MDE, {plus minus}PCA, and d-methamphetamine are all potent releasers of 3H-5-HT and show varying degrees of activity as 3H-DA releasers. The hallucinogen DOM does not cause significant release of either 3H-monoamine. Possible long-term serotonergic neurotoxicity was assessed by quantifying the density of 5-HT uptake sites in rats treated with multiple doses of selected analogues using 3H-paroxetine to label 5-HT uptake sites. In the neurotoxicity study of the compounds investigated, only (+)MDA caused a significant loss of 5-HT uptake sites in comparison to saline-treated controls. These results are discussed in terms of the apparent structure-activity properties affecting 3H-monoamine release and their possible relevance to neurotoxicity in this series of MDA congeners.

  5. 5 d-4 f luminescence of Nd3+, Gd3+, Er3+, Tm3+, and Ho3+ ions in crystals of alkaline earth fluorides

    NASA Astrophysics Data System (ADS)

    Radzhabov, E. A.; Prosekina, E. A.

    2011-09-01

    The vacuum ultraviolet emission spectra of alkaline-earth fluoride (CaF2, SrF2, BaF2) crystals with rare earth impurity ions (Nd, Gd, Er, Tm, Ho) have been investigated. The main luminescence bands are described well by the transitions from the lowest excited 5 d state to different 4 f levels of rare earth ions.

  6. 4,4,5,5-Tetra­methyl-1,3,2λ5-dioxa­phospho­lan-2-one

    PubMed Central

    Skarżyńska, Anna; Trzeciak, Anna M.; Gniewek, Andrzej

    2011-01-01

    The five-membered ring in the title compound, C6H13O3P, exists in an envelope conformation with one of the ring C atoms at the flap position. The coordination geometry around the P atom is a distorted tetra­hedron. The crystal structure is stabilized by several weak C—H⋯O and P—H⋯O hydrogen bonds, forming a three-dimensional network. PMID:22091172

  7. Vibrational Spectra of 3-(Adamantan-1-YL)-4-(2-Propen-1-YL)-1 H-1,2,4-Triazole-5(4 H)-Thione

    NASA Astrophysics Data System (ADS)

    Gladkov, L. L.; Matsukovich, A. S.; Pavich, T. A.; Gaponenko, S. V.; El-Emam, A. A.

    2017-01-01

    Vibrational spectra of 3-(adamantan-1-yl)-4-(2-propen-1-yl)-1H-1,2,4-triazole-5(4H)-thione (C15H21N3S), which was promising for drug development, were studied experimentally and theoretically. The geometric structure and normal modes of the molecule and its dimer were calculated using quantum-mechanical density functional theory. It was shown that the experimentally obtained vibrational spectra were due to dimeric C15H21N3S structures. This conclusion was confirmed by spectra of the isotopically substituted compound with a deuterated imine. Bands at 1496 and 1549 cm-1 were identified as markers of dimer formation. Bands at 936 and 1244 cm-1 were found to be markers of intermolecular interactions of adamantane fragments.

  8. One-pot synthesis of novel 1H-pyrimido[4,5-c][1,2]diazepines and pyrazolo[3,4-d]pyrimidines

    PubMed Central

    Prajapati, Dipak; Baruah, Partha P; Gogoi, Baikuntha J; Sandhu, Jagir S

    2006-01-01

    Novel 1H-pyrimido [4,5-c][1,2]diazepines 3 & 4 and pyrazolo [3,4-d]pyrimidines 6 were regioselectively synthesised by the reaction of 1,3-dimethyl-6-hydrazinouracils 1 with various α,β-unsaturated compounds 2 and α-ketoalkynes 8 in excellent yields. PMID:16556308

  9. Synthesis, crystal structures and theoretical calculations of new 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3,5-diphenyl-4,5-dihydro-(1H)-pyrazoles

    NASA Astrophysics Data System (ADS)

    Gökşen, Umut Salgın; Alpaslan, Yelda Bingöl; Kelekçi, Nesrin Gökhan; Işık, Şamil; Ekizoğlu, Melike

    2013-05-01

    1-[2-(5-Chloro-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3-methoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5a), 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3,4-dimethoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5b) and 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3-(4-methylphenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5c) were synthesized. The crystal and molecular structures of the compounds 5a, 5b and 5c were determined by elemental analyses, IR, 1H NMR, ESI-MS and single-crystal X-ray diffraction. DFT method with 6-31G(d,p) basis set was used to calculate the optimized geometrical parameters, vibrational frequencies and chemical shift values. The calculated vibrational frequencies and chemical shift values were compared with experimental IR and 1H NMR values. The results represented that there was a good agreement between experimental and calculated values of the compounds 5a-5c. In addition, DFT calculations of the compounds, molecular electrostatic potentials (MEPs) and frontier molecular orbitals were performed at B3LYP/6-31G(d,p) level of theory. Furthermore, compounds were tested against three Gram-positive bacteria: Staphylococcus aureus ATCC 29213 (American Type Culture Collection), methicillin resistant S. aureus (MRSA) ATCC 43300 and Enterococcus faecalis ATCC 29212; two Gram negative bacteria: Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853; and three fungi: Candida albicans ATCC 90028, Candida krusei ATCC 6258 and Candida parapsilosis ATCC 90018. In general, all of the compounds were found to be slightly active against tested microorganisms.

  10. 40 CFR 180.426 - 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-quinoline carboxylic acid...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD Specific... residues of the herbicide 2- -3-quinoline carboxylic acid, in or on the raw agricultural commodity...

  11. 40 CFR 180.426 - 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-quinoline carboxylic acid...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD Specific... residues of the herbicide 2- -3-quinoline carboxylic acid, in or on the raw agricultural commodity...

  12. 40 CFR 180.426 - 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-quinoline carboxylic acid...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD Specific... residues of the herbicide 2- -3-quinoline carboxylic acid, in or on the raw agricultural commodity...

  13. Potent induction of rat liver microsomal, drug-metabolizing enzymes by 2,3,3',4,4',5-hexabromobiphenyl, a component of fireMaster.

    PubMed

    Robertson, L W; Parkinson, A; Bandiera, S; Safe, S

    1981-04-01

    The multistep synthesis and purification of 2,3,3',4,4',5-hexabromobiphenyl (HBBp) is described. Capillary gas chromatography revealed that HBBp comprises 0.05% of the industrial polybrominated biphenyl (PBB) mixture, fireMaster BP-6 (lot 7062). When administered to immature male Wistar rats, HBBp caused a dose-dependent increase in (a) the activity of benzo[a]pyrene (B[a]P) hydroxylase (AHH) and 4-chlorobiphenyl (4-CBP) hydroxylase and (b) the concentration of cytochrome P-450. Sodium dodecyl sulfate (SDS)-gel electrophoresis indicated that these increases in cytochrome P-450 and cytochrome P-450-dependent monooxygenase activities were accompanied by a dose-dependent intensification of a protein of relative molecular weight (Mr) 55 000 which comigrated with the major 3-methylcholanthrene(MC)-inducible form of cytochrome P-450 (i.e., cytochrome P-448). Like MC, but in contrast to phenobarbitone (PB), HBBp competitively displaced 2,3,7,8-[3H]tetrachlorodibenzo-p-dioxin ([3H]-TCDD) from the cytosolic protein thought to be the receptor for cytochrome P-448 induction. The results indicate that HBBp is a potent inducer of cytochrome P-448 and as such is the third MC-type inducer identified in fireMaster BP-6.

  14. Stimulation of 5-HT1A, 5-HT1B, 5-HT2A/2C, 5-HT3 and 5-HT4 receptors or 5-HT uptake inhibition: short- and long-term memory.

    PubMed

    Meneses, Alfredo

    2007-11-22

    In order to determine whether short- (STM) and long-term memory (LTM) function in serial or parallel manner, serotonin (5-hydroxtryptamine, 5-HT) receptor agonists were tested in autoshaping task. Results show that control-vehicle animals were modestly but significantly mastering the autoshaping task as illustrated by memory scores between STM and LTM. Thus, post-training administration of 8-OHDPAT (agonist for 5-HT(1A/7) receptors) only at 0.250 and 0.500 mg/kg impaired both STM and LTM. CGS12066 (agonist for 5-HT(1B)) produced biphasic affects, at 5.0 mg/kg impaired STM but at 1.0 and 10.0 mg/kg, respectively, improved or impaired LTM. DOI (agonist for 5-HT(2A/2C) receptors) dose-dependently impaired STM and, at 10.0 mg/kg only impaired LTM. Both, STM and LTM were impaired by either mCPP (mainly agonist for 5-HT(2C) receptors) or mesulergine (mainly antagonist for 5-HT(2C) receptors) lower dose. The 5-HT(3) agonist mCPBG at 1.0 impaired STM and its higher dose impaired both STM and LTM. RS67333 (partial agonist for 5-HT(4) receptors), at 5.0 and 10.0 mg/kg facilitated both STM and LTM. The higher dose of fluoxetine (a 5-HT uptake inhibitor) improved both STM and LTM. Using as head-pokes during CS as an indirect measure of food-intake showed that of 30 memory changes, 21 of these were unrelated to the former. While some STM or LTM impairments can be attributed to decrements in food-intake, but not memory changes (either increase or decreases) produced by 8-OHDPAT, CGS12066, RS67333 or fluoxetine. Except for animals treated with DOI, mCPBG or fluoxetine, other groups treated with 5-HT agonists 6 h following autoshaping training showed similar LTM and unmodified CS-head-pokes scores.

  15. Photophysical Properties of a 1,2,3,4,5,6-Hexasubstituted Fullerene Derivative

    PubMed Central

    Chin, Khin K.; Chuang, Shih-Ching; Hernandez, Billy; Selke, Matthias; Foote, Christopher S.

    2008-01-01

    The photophysical properties of a novel 1,2,3,4,5,6-hexasusbstituted fullerene derivative (1) are examined in this study. In addition to the ground state absorption spectrum of 1 we report its triplet-triplet absorption spectrum and molar extinction coefficient (ΔεT-T), as well as the triplet quantum yield (ΦT), lifetime (τT), and energy (ET). The saturation of a single six-member ring on the fullerene cage results in significant changes in the triplet state properties as compared to that of pristine C60. The triplet-triplet absorption spectrum shows a hypsochromic shift in long wavelength absorption and both the triplet state lifetime and triplet quantum yield are decreased. The triplet energy was found to be similar to that of C60. In addition, the quantum yield (ΦΔ) of singlet oxygen generated by 1 was calculated and is found to be significantly less than in the case of C60. PMID:17181318

  16. Evaluation of diazotized 4-amino-3,5-dinitrobenzoic acid (ADBA) as a new derivatizing reagent.

    PubMed

    Idowu, S O; Olaniyi, A A

    2001-09-01

    A preliminary evaluation of the reactivity of diazotized 4-amino-3,5-dinitrobenzoic acid (ADBA) towards selected aromatic compounds has been described. Successful diazo coupling of pharmaceuticals possessing aromatic rings of varying reactivities was achieved with the arenediazonium ion of ADBA at room (30 degrees C) or elevated temperature (80 degrees C). The adducts formed in spot-test reactions were coloured for some compounds (e.g, cloxacillin and chloroxylenol), others showed colour at elevated temperature of reaction (e.g., salicylic acid and aspirin), while others showed no detectable change in colour of reaction mixture, even at elevated temperature (e.g., imidazole and tinidazole). The coloured product formed at room temperature decomposed and the colour discharged at elevated temperature in some cases (e.g., beta-naphthol). However, thin layer chromatographic analysis suggested that a more lipophilic derivative, relative to the original compound was formed for some of the compounds studied which did not show any detectable colour change in the spot test reactions. The diazotized ADBA is thus shown to be a reactive coupling reagent with which a suitable derivatization methodology could be developed for a wide range of pharmaceuticals in ultraviolet/visible spectrophotometry and high performance liquid chromatographic (HPLC) analysis.

  17. [Acceptor activity of 4-N-acetylcytidine in the synthesis of (3'-5')-internucleotide bond catalyzed by pancreatic nuclease].

    PubMed

    Kavunenko, A P; Piaĭvinen, E A; Tikhomirova-Sidorova, N S

    1976-04-01

    Cytidine and 4-N-acetylcytidine were compared as phosphate acceptors in dinucleoside monophosphate synthesis catalyzed by pancreatic ribonuclease with uridine-2',3'-cyclophosphate and cytidine-2',3'-cyclo phosphate as phosphate donors. Because of low solubility of 4-N-acetylcytidine in water, the synthesis was carried out in aqueus-organic media. The results obtained indicate that acetylation of the exoaminogroup of cytidine decreases its acceptor activity. For the first time uridilyl-(3'-5')-4-N-acetylcytidine and cytidilyl-(3'-5')-4-N-acetylcytidine are prepared enzymatically by pancreatic ribonuclease.

  18. Synthesis, spectral characterization, single crystal and conformational study of 1,5-dimethyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one derivatives

    NASA Astrophysics Data System (ADS)

    Venkateswaramoorthi, R.; John Francis Xavier, J.; Krishnasamy, K.; Saleem, H.

    2012-03-01

    1,5-Dimethyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one 1 and their derivatives 2-8 were obtained by condensation of 2,6-dimethyl cyclohexanone, Ammonium acetate and substituted aromatic aldehydes and characterized by FT-IR, FT-Raman, 1H NMR, 13C NMR, GC-MS, HOMOCOSY, HSQC, NOESY, single crystal X-ray diffraction analysis and theoretical DFT calculation. Compound 1 crystallized in the Triclinic system, space group P-1 with a = 6.8950(5) Ǻ, b = 11.5889(9) Ǻ, c = 11.9172(9) Ǻ, α = 76.277(4)°, β = 78.000(3)°, γ = 72.920(4)°, V = 874.41(12) Ǻ3 and Z = 2. 1,5-Dimethyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one 1 and their derivatives 2-8 were exist in boat-chair conformation with equatorial orientation of all the substituents at piperidine ring (two phenyl rings at C-2 and C-4 position, two methyl substituents at C-1 and C-5 position) of compound 1. In the crystal structure of compound 1, the molecules are connected by Nsbnd H⋯Odbnd C intermolecular hydrogen bonds. The existence of boat-chair conformation was confirmed by single crystal X-ray diffraction analysis and theoretical DFT calculation.

  19. Evidence for distinct dehydrogenase and isomerase sites within a single 3. beta. -hydroxysteroid dehydrogenase/5-ene-4-ene isomerase protein

    SciTech Connect

    Luu-The, V.; Takahashi, Masakazu; de Launoit, Y.; Dumont, M.; Lachance, Y.; Labrie, F. )

    1991-09-10

    Complementary DNA encoding human 3{beta}-hydroxysteroid dehydrogenase/5-ene-4-ene isomerase (3-{beta}-HSD) has been expressed in transfected GH{sub 4}C{sub 1} with use of the cytomegalovirus promoter. The activity of the expressed protein clearly shows that both dehydrogenase and isomerase enzymatic activities are present within a single protein. However, such findings do not indicate whether the two activities reside within one or two closely related catalytic sites. With use of ({sup 3}H)-5-androstenedione, the intermediate compound in dehydroepiandrosterone (DHEA) transformation into 4-androstenedione by 3{beta}-HSD, the present study shows that 4MA (N,N-diethyl-4-methyl-3-oxo-4-aza-5{alpha}-androstane-17{beta}-carboxamide) and its analogues of 5-androstenedione to 4-androstenedione with an approximately 1,000-fold higher K{sub i} value. The present results thus strongly suggest that dehydrogenase and isomerase activities are present at separate sites on the 3-{beta}-HSD protein. Such data suggest that the irreversible step in the transformation of DHEA to 4-androstenedione is due to a separate site possessing isomerase activity that converts the 5-ene-3-keto to a much more stable 4-ene-3-keto configuration.

  20. 40 CFR 180.426 - 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-quinoline carboxylic acid...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... residues of the herbicide 2- -3-quinoline carboxylic acid, in or on the raw agricultural commodity soybean...; tolerance for residues. 180.426 Section 180.426 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD...

  1. An Ins(1,4,5)P3 receptor in Paramecium is associated with the osmoregulatory system.

    PubMed

    Ladenburger, Eva-Maria; Korn, Iris; Kasielke, Nicole; Wassmer, Thomas; Plattner, Helmut

    2006-09-01

    In the ciliate Paramecium, a variety of well characterized processes are regulated by Ca2+, e.g. exocytosis, endocytosis and ciliary beat. Therefore, among protozoa, Paramecium is considered a model organism for Ca2+ signaling, although the molecular identity of the channels responsible for the Ca2+ signals remains largely unknown. We have cloned - for the first time in a protozoan - the full sequence of the gene encoding a putative inositol (1,4,5)-trisphosphate (Ins(1,4,5)P3) receptor from Paramecium tetraurelia cells showing molecular characteristics of higher eukaryotic cells. The homologously expressed Ins(1,4,5)P3-binding domain binds [3H]Ins(1,4,5)P3, whereas antibodies unexpectedly localize this protein to the osmoregulatory system. The level of Ins(1,4,5)P3-receptor expression was reduced, as shown on a transcriptional level and by immuno-staining, by decreasing the concentration of extracellular Ca2+ (Paramecium cells rapidly adjust their Ca2+ level to that in the outside medium). Fluorochromes reveal spontaneous fluctuations in cytosolic Ca2+ levels along the osmoregulatory system and these signals change upon activation of caged Ins(1,4,5)P3. Considering the ongoing expulsion of substantial amounts of Ca2+ by the osmoregulatory system, we propose here that Ins(1,4,5)P3 receptors serve a new function, i.e. a latent, graded reflux of Ca2+ to fine-tune [Ca2+] homeostasis.

  2. Selective toxicity of 5-(3,3-dimethyl-1-triazeno)imidazole-4-carboxamide toward hypoxic mammalian cells

    SciTech Connect

    Rauth, A.M.; Mohindra, J.K.

    1981-12-01

    The chemotherapeutic agent 5-(3,3-dimethyl-1-triazeno)-imidazole-4-carboxamide (DTIC) is used in the treatment of malignant melanoma where response rates of 15 to 30% have been reported. Some current interest exists in combining DTIC chemotherapy with localized high-dose (800 rads)-per-fraction radiotherapy in the treatment of unresectable metastatic melanoma. The present work investigates the radiosensitizing and chemotherapeutic properties of DTIC in an in vitro system using Chinese hamster ovary or HeLa cells and in vivo, using the KHT transplantable murine tumor. No evidence of a radiosensitizing effect of DTIC was found towards hypoxic or aerobic cells either in vitro or in vivo. In vitro, high drug concentrations (1 mg/ml) were approximately 5 times more effective in killing hypoxic Chinese hamster ovary or HeLa cells than in killing aerobic cells over exposure times of 0 to 12 hr. The degree of toxicity was drug dose and temperature dependent but was not highly dependent on cell number or cell type. In vivo plasma levels of DTIC were measured with high-pressure liquid chromatography after i.p. injection of drug into C3H mice. At the highest drug doses tested, near the 50% lethal dose in mice for DTIC (0.5 mg/g), the drug was toxic to both aerobic and hypoxic tumor cells with some evidence of increased toxicity towards hypoxic cells. The present work suggests that DTIC may be more efficiently activated under hypoxic conditions as compared to aerobic conditions. The increased toxicity of DTIC under hypoxic versus aerobic conditions may prove to be a feature of this drug that can be exploited in its clinical use and in the design of new analogs of DTIC.

  3. Anti-platelet activity of erythro-(7S,8R)-7-acetoxy-3,4,3',5'-tetramethoxy-8-O-4'-neolignan from Myristica fragrans.

    PubMed

    Kang, Jung Won; Min, Byung-Sun; Lee, Jeong-Hyung

    2013-11-01

    Platelets play a critical role in pathogenesis of cardiovascular disorders and strokes. The inhibition of platelet function is beneficial for the treatment and prevention of these diseases. In this study, we investigated the anti-platelet activity of erythro-(7S,8R)-7-acetoxy-3,4,3',5'-tetramethoxy-8-O-4'-neolignan (EATN), a neolignan isolated from Myristica fragrans, using human platelets. EATN preferentially inhibited thrombin- and platelet-activating factor (PAF)-induced platelet aggregation without affecting platelet damage in a concentration-dependent manner with IC50 values of 3.2 ± 0.4 and 3.4 ± 0.3 μM, respectively. However, much higher concentrations of EATN were required to inhibit platelet aggregation induced by arachidonic acid. EATN also inhibited thrombin-induced serotonin and ATP release, and thromboxane B2 formation in human platelets. Moreover, EATN caused an increase in cyclic AMP (cAMP) levels and attenuated intracellular Ca(2+) mobilization in thrombin-activated human platelets. Therefore, we conclude that the inhibitory mechanism of EATN on platelet aggregation may increase cAMP levels and subsequently inhibit intracellular Ca(2+) mobilization by interfering with a common signaling pathway rather than by directly inhibiting the binding of thrombin or PAF to their receptors. This is the first report of the anti-platelet activity of EATN isolated from M. fragrans.

  4. Optical spectroscopy study of charge density wave order in Sr3Rh4Sn13 and (Sr0.5Ca0.5)3Rh4Sn13

    NASA Astrophysics Data System (ADS)

    Ban, W. J.; Wang, H. P.; Tseng, C. W.; Kuo, C. N.; Lue, C. S.; Wang, N. L.

    2017-04-01

    We perform optical spectroscopy measurement on single-crystal samples of Sr3Rh4Sn13 and (Sr0.5Ca0.5)3Rh4Sn13. Formation of CDW energy gap was clearly observed for both single-crystal samples when they undergo the phase transitions. The existence of residual Drude components in σ 1( ω) below T CDW indicates that the Fermi surface is only partially gapped in the CDW state. The obtained value of 2Δ/ k B T CDW is roughly 13 for both Sr3Rh4Sn13 and (Sr0.5Ca0.5)3Rh4Sn13 compounds, which is considerably larger than the mean-field value based on the weak-coupling BCS theory. The measurements provide optical evidence for the strong coupling characteristics of the CDW phase transition.

  5. Diethyl 2,3-dihydro-thieno[3,4-b]-1,4-dioxine-5,7-dicarboxyl-ate.

    PubMed

    Ono, Katsuhiko; Tomura, Masaaki; Saito, Katsuhiro

    2008-01-18

    The title compound, C(12)H(14)O(6)S, is a dicarboxylic acid diethyl ester of 3,4-ethyl-enedioxy-thio-phene, which is a component of electrically conductive poly(3,4-ethyl-enedioxy-thio-phene) (PEDOT). The ethyl-ene group is disordered over two sites with occupancy factors 0.64 and 0.36. Both the carbonyl groups are coplanar with the thio-phene ring. The mol-ecules form centrosymmetric dimers with an R(2) (2)(12) coupling by inter-molecular C-H⋯O hydrogen bonds [3.333 (5) Å] at the ethoxy-carbonyl groups. The dimer units are arranged to form a ribbon-like mol-ecular sheet.

  6. 2,3,6-/3,4,5-Trimethyl substituted diaryl carotenoid derivatives (Chlorobiaceae) in petroleums of the Belarussian Pripyat River Basin

    USGS Publications Warehouse

    Clifford, D.J.; Clayton, J.L.; Sinninghe, Damste J.S.

    1998-01-01

    Degradation products of the 2,3,6-/3,4,5-trimethyl substituted analog of isorenieratene were characterized in Belarussian petroleums. Devonian oils of low maturity were found to contain high concentrations (e.g., 35 mg/g) of C40 diaryl isoprenoids (2,3,6-/3,4,5-trimethyl substitution) along with an abundance of maturation-related compounds. A maturation scheme for diaryl carotenoid (2,3,6-/3,4,5-trimethyl substitution) precursors was proposed. Diaryl isoprenoids and aryl isoprenoid (2,3,6- and 3,4,5-trimethyl substitutions) contents were found to decrease as a function of maturity. Maturity parameters based on (i) the ratio of two specific C15 aryl isoprenoids and (ii) the ratio of C15 (2,3,6) aryl isoprenoids to C40 diaryl isoprenoids (2,3,6-/3,4,5) were proposed.Degradation products of the 2,3,6-/3,4,5-trimethyl substituted analog of isorenieratene were characterized in Belarussian petroleums. Devonian oils of low maturity were found to contain high concentrations (e.g., 35 mg/g) of C40 diaryl isoprenoids (2,3,6-/3,4,5-trimethyl substitution) along with an abundance of maturation-related compounds. A maturation scheme for diaryl carotenoid (2,3,6-/3,4,5-trimethyl substitution) precursors was proposed. Diaryl isoprenoids and aryl isoprenoid (2,3,6- and 3,4,5-trimethyl substitutions) contents were found to decrease as a function of maturity. Maturity parameters based on (i) the ratio of two specific C15 aryl isoprenoids and (ii) the ratio of C15 (2,3,6) aryl isoprenoids to C40 diaryl isoprenoids (2,3,6-/3,4,5) were proposed.

  7. Oxa-ene reaction of enols of amides with 4-phenyl-1,2,4-triazoline-3,5-dione.

    PubMed

    Basheer, Ahmad; Rappoport, Zvi

    2008-01-04

    The reaction of 16 enols of amides with 4-phenyl-1,2,4-triazoline-1,3-dione gave open chain adducts rather than the [2 + 2] cycloadducts with a hemiaminal moiety, both in solid state and in solution. This assignment is based on X-ray crystallography, (1)H and (13)C NMR data, and IR spectra. The suggested mechanism involves hydroxyl proton loss in a formal oxa-ene reaction. Mechanistic details and a possible alternative are discussed.

  8. Synthesis and crystal structures of 7-bromo-5-(2‧-chloro)phenyl-3-hydroxy-1-methyl-1,2-dihydro-3H-1,4-benzodiazepin-2-one and 7-bromo-5-(2‧-chloro)phenyl-1-hexyl-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-2,3-dione

    NASA Astrophysics Data System (ADS)

    Kravtsov, Victor Ch.; Fonari, Marina S.; Gdaniec, Мaria; Pavlovsky, Victor I.; Andronati, Sergei A.; Semenishyna, Ekaterina A.

    2012-06-01

    Treatment of 7-bromo-5-(2'-chloro)phenyl-3-hydroxy-1,2-dihydro-3H-1,4-benzodiazepin-2-one (1) with methyl or hexyl tosylate resulted in 7-bromo-5-(2'-chloro)phenyl-3-hydroxy-1-methyl-1,2-dihydro-3H-1,4-benzodiazepin-2-one (2) and 7-bromo-5-(2'-chloro)phenyl-1-hexyl-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-2,3-dione (3). As confirmed by X-ray crystallography, the two products differ not only in the identity of the alkyl substituent in position 1 of the benzodiazepine fragment but also crystallize in different molecular forms resulting from proton migration. This alteration of the molecular structure leads to a significant change in the conformation of the central molecular fragment and influences the assembly mode in the crystal. In 3, centrosymmetric dimers formed via a pair of Nsbnd H⋯O hydrogen bonds are further linked into chains via Csbnd Br⋯Odbnd C halogen bond interaction. In turn in 2 there are two symmetry independent molecules, each giving a different set of intermolecular interactions. One of the molecules forms a dimer via Osbnd H⋯O interactions whereas the second one generates chain via Csbnd Br⋯Odbnd C halogen bond that is also assisted by a weak Osbnd H⋯Br hydrogen bond.

  9. (2,2-Bipyridyl)bis(eta5-1,2,3,4,5-pentamethylcyclopentadienyl)Strontium(II)

    SciTech Connect

    Kazhdan, Daniel; Kazhdan, Daniel; Hu, Yung-Jin; Kokai, Akos; Levi, Zerubba; Rozenel, Sergio

    2008-07-03

    In the title compound, the Sr-N distances are 2.624 (3) and 2.676 (3) Angstroms. The Sr-centroid distances are 2.571 and 2.561 Angstroms. The N-C-C-N torsion angle in the bipyridine ligand is 2.2 (4){sup o}. Interestingly, the bipyridine ligand is tilted. The angle between the plane defined by Sr1, N1 and N2 and the plane defined by the 12 atoms of the bipyridine ligand is 10.7{sup o}.

  10. Mod-5A wind turbine generator program design report. Volume 4: Drawings and specifications, book 3

    NASA Technical Reports Server (NTRS)

    1984-01-01

    The design, development and analysis of the 7.3 MW MOD-5A wind turbine generator is documented. This volume contains the drawings and specifications developed for the final design. This volume is divided into 5 books of which this is the third, containing drawings 47A380074 through 47A380126. A full breakdown parts listing is provided as well as a where used list.

  11. Complete Genome Sequences of Krokinobacter sp. 4H-3-7-5 and Lacinutrix sp. 5H-3-7-4, polysaccharide-degrading members of the family Flavobacteriaceae

    SciTech Connect

    Klippel, Dr Barbara; Bruce, David; Davenport, Karen W.; Detter, J C; Goodwin, Lynne A.; Han, James; Han, Shunsheng; Land, Miriam L; Nolan, Matt; Ovchinnikova, Galina; Pennacchio, Len; Pitluck, Sam; Tapia, Roxanne; Walston Davenport, Karen; Woyke, Tanja; Wiebusch, Sigrid; Basner, Alexander; Abe, Fumiyoshi; Horikoshi, Koki; Antranikian, Garabed

    2011-01-01

    Two members of the family Flavobacteriaceae were isolated from deep sea sediments in Japan using artificial seawater and cellulose, xylan and chitin as sole carbon and energy source. Here, we present the finished genome sequence of Krokinobacter sp. 4H-3-7-5 and Lacinutrix sp. 5H-3-7-4 which both encode for putatively novel enzymes involved in cellulose, hemicellulose and chitin degradation.

  12. Complete Genome Sequences of Krokinobactersp. Strain 4H-3-7-5 and Lacinutrixsp. Strain 5H-3-7-4, Polysaccharide-Degrading Members of the Family Flavobacteriaceae▿

    PubMed Central

    Klippel, Barbara; Lochner, Adriane; Bruce, David C.; Walston Davenport, Karen; Detter, Chris; Goodwin, Lynne A.; Han, James; Han, Shunsheng; Hauser, Loren; Land, Miriam L.; Nolan, Matt; Ovchinnikova, Galina; Pennacchio, Len; Pitluck, Sam; Tapia, Roxanne; Woyke, Tanja; Wiebusch, Sigrid; Basner, Alexander; Abe, Fumiyoshi; Horikoshi, Koki; Keller, Martin; Antranikian, Garabed

    2011-01-01

    Two members of the family Flavobacteriaceaewere isolated from subseafloor sediments using artificial seawater with cellulose, xylan, and chitin as the sole carbon and energy sources. Here, we present the complete genome sequences of Krokinobactersp. strain 4H-3-7-5 and Lacinutrixsp. strain 5H-3-7-4, which both encode putatively novel enzymes involved in cellulose, hemicellulose, and chitin metabolism. PMID:21725025

  13. Complete genome sequences of Krokinobacter sp. strain 4H-3-7-5 and Lacinutrix sp. strain 5H-3-7-4, polysaccharide-degrading members of the family Flavobacteriaceae.

    PubMed

    Klippel, Barbara; Lochner, Adriane; Bruce, David C; Davenport, Karen Walston; Detter, Chris; Goodwin, Lynne A; Han, James; Han, Shunsheng; Hauser, Loren; Land, Miriam L; Nolan, Matt; Ovchinnikova, Galina; Pennacchio, Len; Pitluck, Sam; Tapia, Roxanne; Woyke, Tanja; Wiebusch, Sigrid; Basner, Alexander; Abe, Fumiyoshi; Horikoshi, Koki; Keller, Martin; Antranikian, Garabed

    2011-09-01

    Two members of the family Flavobacteriaceae were isolated from subseafloor sediments using artificial seawater with cellulose, xylan, and chitin as the sole carbon and energy sources. Here, we present the complete genome sequences of Krokinobacter sp. strain 4H-3-7-5 and Lacinutrix sp. strain 5H-3-7-4, which both encode putatively novel enzymes involved in cellulose, hemicellulose, and chitin metabolism.

  14. Synthesis of 1,4-Benzodiazepine-2,5-diones by Base Promoted Ring Expansion of 3-Aminoquinoline-2,4-diones.

    PubMed

    Křemen, Filip; Gazvoda, Martin; Kafka, Stanislav; Proisl, Karel; Srholcová, Anna; Klásek, Antonín; Urankar, Damijana; Košmrlj, Janez

    2017-01-06

    An unprecedented reactivity of 3-aminoquinoline-2,4-diones is reported. Under basic conditions, these compounds undergo molecular rearrangement to furnish 1,4-benzodiazepine-2,5-diones. The transformations take place under mild reaction conditions by using 1,1,3,3-tetramethylguanidine, NaOEt, or benzyltrimethylammonium hydroxide as a base. A proposed mechanism of the rearrangement and the conformational equilibrium of 1,4-benzodiazepine-2,5-dione rings are discussed.

  15. Crystal structure of 4-[(E)-(4-fluoro­benzyl­idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione

    PubMed Central

    Manjula, P. S.; Sarojini, B. K.; Narayana, B.; Byrappa, K.; Madan Kumar, S.

    2015-01-01

    The title compound, C10H9FN4S, crystallizes with two mol­ecules (A and B) in the asymmetric unit. The dihedral angle between the planes of the trizole and fluoro­benzene rings is 7.3 (3)° in mol­ecule A and 41.1 (3)° in mol­ecule B. Mol­ecule A features an intra­molecular C—H⋯S hydrogen bond, which closes an S(6) ring. In the crystal, A+B dimers linked by pairs of N—H⋯S hydrogen bonds occur, generating R 2 2(8) loops. Weak π–π stacking contacts [centroid–centroid separation = 3.739 (6) Å] are also observed. PMID:26870523

  16. Aquatic Toxicity of 3-Nitro-1,2,4-Triazol-5-One

    DTIC Science & Technology

    2009-09-01

    Ceriodaphnia dubia in a 7 day survival and reproduction assay and the unicellular green algae Selenastrum capricornutum in a 96 hr growth inhibition...Distilled Water 8 2.1.3 Analytical Methods 8 2.2 NTO Stability Testing 8 2.3 Ceriodaphnia 7 Day Survival and Reproduction Assay 8 2.4 Algal Growth...of each concentration were placed into amber crimper vials, capped, then stored under Ceriodaphnia 7 day Survival and Reproduction test conditions

  17. Synthesis of some new 1,2,4-triazole derivatives starting from 3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol with anti-lipase and anti-urease activities.

    PubMed

    Bekircan, Olcay; Menteşe, Emre; Ulker, Serdar; Kucuk, Cagatay

    2014-06-01

    In the present study, starting compound 4 was prepared by deamination of compound 2 in the presence of hypophosphorous acid and sodium nitrite. Treatment of compound 4 with ethyl bromoacetate produced ethyl[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]acetate (5), which was converted to the hydrazide derivative (6) by treatment with hydrazine hydrate. The reaction of compound 6 with aromatic aldehydes resulted in the formation of arylidene hydrazides (7). Treatment of 6 with CS2 in the presence of potassium hydroxide (KOH), followed by cyclization with hydrazine hydrate, afforded 4-amino-5-{[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione (9). The condensation of 9 with appropriate aldehydes gave Schiff bases (10), which were converted into Mannich bases (11) in the presence of formaldehyde. All the synthesized compounds were screened for their anti-lipase and anti-urease activities. Compounds 7b, 7d, 11b, 11c, and 11d showed moderate-to-good lipase inhibitory effects compared to orlistat. Compounds 7b and 7d exhibited better anti-lipase activity. Furthermore, among the compounds tested, 11a and 11d were found to show high inhibitory effect against urease with IC50 values of 12.39 ± 0.35 and 16.12 ± 1.06 µg/mL, respectively. Compound 11c showed moderate inhibitory activity. The Mannich base containing compound 11 may be a source of good leads for the synthesis of lipase and urease dual inhibitors.

  18. Peroxidase-catalyzed co-oxidation of 3,3',5,5'-tetramethylbenzidine with 2-amino-4-nitrophenol, 4,4'-dihydroxydiphenylsulfone, and their polydisulfides in aqueous and micellar media.

    PubMed

    Karasyova, E I; Losev, Y P; Metelitza, D I

    2001-06-01

    The effects of different concentrations of 2-amino-4-nitrophenol (ANP) and of its polydisulfide (poly(ADSNP)) on peroxidase-catalyzed oxidation of 3,3',5,5'-tetramethylbenzidine (TMB) were studied at 20 degrees C in reversed micelles of AOT (0.2 M) in heptane and in mixed reversed micelles of AOT (0.1 M)-Triton X-100 (0.1 M) in isooctane supplemented with 15% hexanol. The oxidation of TMB was activated nearly twofold in the presence of ANP and nearly fourfold in the presence of poly(ADSNP) in reversed micelles of AOT, whereas in the mixed micelles oxidation of the TMB-ANP pair was associated with inhibition of TMB conversion and poly(ADSNP) activated oxidation of TMB. The co-oxidation of TMB with 4,4'-dihydroxydiphenylsulfone (DDS) and with its polydisulfide (poly(DSDDS)) at different concentrations of phenol components was accompanied by activation of TMB conversion in 0.01 M phosphate buffer (pH 6.4) supplemented with 5% DMF and in reversed micelles of AOT in heptane. The effect of pH of the aqueous solution on the initial oxidation rate of the TMB-DDS and TMB-poly(DSDDS) pairs and also the effect of hydration degree of reversed micelles of AOT on conversion of the same pairs by peroxidase were studied. A scheme of peroxidase-dependent co-oxidation of "aromatic amine-phenol" pairs is proposed and discussed. A significant part of this scheme is a nonenzymatic exchange of phenoxyl radicals with amines and of aminyl radicals with phenols.

  19. Column transport studies of 3-nitro-1,2,4-triazol-5-one (NTO) in soils.

    PubMed

    Mark, Noah; Arthur, Jennifer; Dontsova, Katerina; Brusseau, Mark; Taylor, Susan; Šimůnek, Jiří

    2017-03-01

    Development of the new, insensitive, energetic compound, NTO (3-nitro-1,2,4-triazol-5-one), creates need for the data on NTO's fate and transport to predict its behavior in the environment and potential for groundwater contamination. To measure the transport of NTO in soils, we conducted miscible-displacement experiments under steady state and interrupted flow conditions using eight soils having varying physical and geochemical properties. The breakthrough curve (BTC) data were analyzed using temporal moment analysis and simulated using HYDRUS-1D to determine transport parameters and better understand the mechanisms of sorption and transformation. Parameters determined from the miscible-displacement study were compared to results obtained from batch experiments conducted for the same soils, and examined in relation to soil properties. Column NTO linear adsorption coefficients (Kd) were low and correlated well (P = 0.000049) with measurements from the batch studies. NTO transformation rate constants increased and NTO recovery decreased with increase in soil organic carbon (OC) content. Autoclaved soils had slower transformation rates and greater NTO recoveries indicating that microorganisms play a role in NTO transformation. In addition, the transformation rate increased with time in soils with higher OC. Monod-type kinetics was implemented in HYDRUS-1D to simulate the observed increase in transformation rate with time. We think this phenomenon is due to bacterial growth. Results indicate very low adsorption of NTO in a range of soils, but natural attenuation through transformation that, depending on soil OC content and hydraulic residence time, could result in complete removal of NTO.

  20. Electron transfer properties and catalytic competence of cytochrome b5 in the fusion protein Hmwb5-EGFP in reactions catalyzed by cytochrome P450 3A4.

    PubMed

    Yantsevich, A V; Gilep, A A; Usanov, S A

    2009-08-01

    In the present paper we describe studies on molecular mechanisms of protein-protein interactions between cytochrome P450 3A4 (CYP3A4) and cytochrome b(5), the latter being incorporated into the artificial recombinant protein Hmwb(5)-EGFP containing full-length cytochrome b(5) (functional module) and a mutant form of the green fluorescent protein EGFP (signal module) fused into a single polypeptide chain. It is shown that cytochrome b(5) within the fusion protein Hmwb(5)-EGFP can be reduced by NADPH-cytochrome P450 reductase in the presence of NADPH, the rate of reduction being dependent on solution ionic strength, indicating that the signal module does not prevent the interaction of the flavo- and hemeproteins. Interaction of cytochrome P450 3A4 and Hmwb(5)-EGFP was estimated based on spin equilibrium shift of cytochrome P450 3A4 to high-spin state in the presence of Hmwb(5)-EGFP, as well as based on steady-state fluorescence anisotropy of the EGFP component of the fusion protein in the presence of CYP3A4. The engineering of chimeric protein Hmwb(5)-EGFP gives an independent method to determine dissociation constant for the complex of cytochrome P450 and cytochrome b(5) that is less sensitive to environmental factors compared to spectrophotometric titration used before. Reconstitution of catalytic activity of cytochrome P450 3A4 in the reaction of testosterone 6beta-hydroxylation in the presence of Hmwb(5)-EGFP indicates that cytochrome b(5) in the fusion protein is able to stimulate the hydroxylation reaction. Using other fusion proteins containing either cytochrome b(5) or its hydrophilic domain to reconstitute catalytic activity of cytochrome P450 3A4 showed that the hydrophobic domain of cytochrome b(5) participates not only in hemeprotein interaction, but also in electron transfer from cytochrome b(5) to cytochrome P450.

  1. Microwave-Assisted Synthesis of 2-Aryl-2-oxazolines, 5,6-Dihydro-4H-1,3-oxazines, and 4,5,6,7-Tetrahydro-1,3-oxazepines.

    PubMed

    Mollo, María C; Orelli, Liliana R

    2016-12-02

    The first general procedure for the synthesis of 5- to 7-membered cyclic iminoethers by microwave-assisted cyclization of ω-amido alcohols promoted by polyphosphoric acid (PPA) esters is presented. 2-Aryl-2-oxazolines and 5,6-dihydro-4H-1,3-oxazines were efficiently prepared using ethyl polyphosphate/CHCl3. Trimethylsilyl polyphosphate in solvent-free conditions allowed for the synthesis of hitherto-unreported 4,5,6,7-tetrahydro-1,3-oxazepines. The method involves good to excellent yields and short reaction times.The reaction mechanism and the role of PPA esters were investigated in a chiral substrate.

  2. Synthesis, antitubercular, antifungal and antibacterial activities of 6-substituted phenyl-2-(3'-substituted phenyl pyridazin-6'-yl)-2,3,4,5-tetrahydropyridazin-3-one.

    PubMed

    Islam, Mojahidul; Siddiqui, Anees A; Rajesh, Ramadoss

    2008-01-01

    A series of 6-substituted phenyl-2-(3'-substituted phenyl pyridazin-6'-yl)-2,3,4,5-tetrahydropyridazin-3-ones has been synthesized. An appropriate aromatic hydrocarbon reacts with succinic anhydride in presence of AlCl3 to yield beta-aroyl propionic acid. The corresponding acid was cyclized with hydrazine hydrate to give 6-(substituted aryl)-2,3,4,5-tetrahydro-3-pyridazinone, which was heated on steam bath with phosphorus(V) oxychloride to yield 3-chloro 6-substituted phenyl pyridazine. This intermediate after reaction with hydrazine hydrate was converted into 3-hydrazino-6-substituted phenyl pyridazine. The resulting product was converted into 6-substituted phenyl-2-(3'-substituted phenyl pyridazin-6'-yl)-2,3,4,5-tetrahydropyridazin-3-one by reacting with substituted aroyl propionic acid. Spectral data (IR, NMR, mass spectra) confirmed the structures of the synthesized compounds. The synthesized compounds were investigated for their in vitro antitubercular, antifungal and antibacterial activities. The results indicated that the synthesized compounds have mild to potent activities with reference to their appropriate reference standards.

  3. Winning Ways To Learn, Ages 3, 4 & 5: 600 Great Ideas for Children. Goddard Parenting Guides.

    ERIC Educational Resources Information Center

    Meisels, Samuel J.; Marsden, Dorothea B.; Stetson, Charlotte

    Noting that parents have the opportunity to help their young children build a strong foundation for learning, this book shows parents of 3- to 5-year-olds how to make learning and discovery fun while developing attributes such as competence and curiosity. The book contains 600 creative and low-cost activities, based on the work sampling system,…

  4. Discovery of novel 1,2,3,4-tetrahydrobenzo[4, 5]thieno[2, 3-c]pyridine derivatives as potent and selective CYP17 inhibitors.

    PubMed

    Wang, Mingliang; Fang, Yanjia; Gu, Shoulai; Chen, Fangfang; Zhu, Zhengjiang; Sun, Xun; Zhu, Jidong

    2017-03-21

    The inhibition of CYP17 to block androgen biosynthesis is a well validated strategy for the treatment of prostate cancer. Herein we reported the design, synthesis and structure-activity relationship (SAR) study for a series of novel 1,2,3,4- tetrahydrobenzo[4,5]thieno[2,3-c]pyridine derivatives. Some analogs demonstrated a potent inhibition to both rat and human CYP17 protein and reduced testosterone production in human H295R cell line. Some analogs also showed high selectivity against other CYP enzymes such as 3A4, 1A2, 2C9, 2C19 and 2D6, which may limit side effects due to drug-drug interactions. Among these analogs, the most potent compound 9c showed 1.5 fold more potent against rat and human CYP17 protein than that of abiraterone (IC50 = 16 nM and 20 nM vs. 25 nM and 36 nM respectively). In NCI-H295R cells, the inhibitory effect of compound 9c on testosterone production (52± 2%) was also more potent than that of abiraterone (74± 15%) at the concentration of 1 μM. Further, it was shown that 9c reduced plasma testosterone level in a dose-dependent manner in Sprague-Dawley rats. Thus, analog 9c maybe a potential agent used for the treatment of prostate cancer.

  5. 5,7-dihydroxy-2-(3-hydroxy-4, 5-dimethoxy-phenyl)-chromen-4-one-a flavone from Bruguiera gymnorrhiza displaying anti-inflammatory properties

    PubMed Central

    Barik, Rajib; Sarkar, Ratul; Biswas, Prova; Bera, Rammohan; Sharma, Soma; Nath, Suvadeep; Karmakar, Sanmoy; Sen, Tuhinadri

    2016-01-01

    Objective: Bruguiera gymnorrhiza (BRG) (L.) Lamk (Rhizophoraceae), a mangrove species, is widely distributed in the Pacific region, eastern Africa, Indian subcontinent, and subtropical Australia. The leaves of this plant are traditionally used for treating burns and inflammatory lesions. This study isolates the bioactive compound from the methanol extract of BRG leaves and evaluates the possible mechanisms of anti-inflammatory activity involved. Materials and Methods: Bioassay-guided fractionation of BRG was performed to identify the bioactive fraction (displaying inhibition of cyclooxygenase 2 [COX2] - 5-lipoxygenase (5-LOX) activities and tumor necrosis factor-alpha (TNF-α) production at the tested concentrations of 100 and 10 μg/ml). The fractionation was performed by solvent extraction and preparative high-performance liquid chromatography. The bioactive compound was characterized by ultraviolet–visible, liquid chromatography–mass spectrometry and nuclear magnetic resonance spectroscopy. The antioxidant potential was evaluated by electron spin resonance spectrum of 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical at 250 μM. The effect of the compound was also studied on TNF-α converting enzyme and nuclear factor kappa B (NF-κB) activities at the concentrations 100, 10 and 1 μg/ml. Results: Bioassay-guided purification of BRG revealed the presence of a flavone (5,7-dihydroxy-2- [3-hydroxy-4,5-dimethoxy-phenyl]-chromen-4-one) of molecular weight 330Da. It demonstrated more than 80% inhibition against COX2, 5-LOX activities and TNF-α production at 100 μg/ml. It also displayed 40% inhibition against DPPH radical at the tested concentration along with 23.1% inhibition of NF-κB activity at 100 μg/ml. Conclusions: The isolated methoxy-flavone may play a predominant role in the anti-inflammatory properties displayed by BRG leaves. Such activity may involve multiple mechanisms, namely (a) modulation of oxidative stress (b) inhibition of arachidonic acid

  6. Role of biotransformation in 3-(3,5-dichlorophenyl)-2,4-thiazolidinedione-induced hepatotoxicity in Fischer 344 rats.

    PubMed

    Crincoli, Christine M; Patel, Niti N; Tchao, Ruy; Harvison, Peter J

    2008-09-04

    Cytochrome P450 (CYP)-mediated metabolism in the thiazolidinedione (TZD) ring may contribute to the hepatotoxicity of the insulin-sensitizing agents such as troglitazone. We were interested in determining if biotransformation could also be a factor in the liver damage associated with another TZD ring containing compound, 3-(3,5-dichlorophenyl)-2,4-thiazolidinedione (DCPT). Therefore, hepatotoxic doses of DCPT (0.6 or 1.0 mmol/kg, i.p.) were administered to male Fischer 344 rats after pretreatment with vehicle, 1-aminobenzotriazole (ABT, non-selective CYP inhibitor) and troleandomycin (TAO, CYP3A inhibitor). Alternatively, rats were pretreated with vehicle or the CYP3A inducer dexamethasone (DEX) prior to a non-toxic DCPT dose (0.2 mmol/kg, i.p.). Vehicle-, ABT-, TAO- and DEX-only control groups were also run. Toxicity was assessed 24 h after DCPT administration. Both hepatotoxic doses of DCPT induced elevations in serum alanine aminotransferase (ALT) levels that were attenuated by ABT or TAO pretreatment. Liver sections from rats that received vehicle+DCPT revealed areas of gross necrosis and neutrophil invasion, whereas sections from ABT+DCPT and TAO+DCPT rats showed minor changes compared to controls. DEX pretreatment potentiated ALT levels associated with the non-toxic DCPT dose. Furthermore, DEX+DCPT rat liver sections exhibited hepatic injury when compared against rats that received vehicle+DCPT. Blood urea nitrogen levels, urinalysis and kidney morphology were not markedly altered by any combination of pretreatments or treatments. Enzyme activity and Western blotting experiments with rat liver microsomes confirmed the effects of the various pretreatments. Our results suggest that hepatic CYP3A isozymes may be involved in DCPT-induced liver damage in male rats. We believe this is the first report demonstrating that modulation of the biotransformation of a TZD ring-containing compound can alter hepatotoxicity in a common animal model.

  7. Role of Biotransformation in 3-(3,5-Dichlorophenyl)-2,4-thiazolidinedione-induced Hepatotoxicity in Fischer 344 Rats

    PubMed Central

    Crincoli, Christine M.; Patel, Niti N.; Tchao, Ruy; Harvison, Peter J.

    2008-01-01

    Cytochrome P450 (CYP)-mediated metabolism in the thiazolidinedione (TZD) ring may contribute to the hepatotoxicity of the insulin-sensitizing agents such as troglitazone. We were interested in determining if biotransformation could also be a factor in the liver damage associated with another TZD ring containing compound, 3-(3,5-dichlorophenyl)-2,4-thiazolidinedione (DCPT). Therefore, hepatotoxic doses of DCPT (0.6 or 1.0 mmol/kg, i.p.) were administered to male Fischer 344 rats after pretreatment with vehicle, 1-aminobenzotriazole (ABT, non-selective CYP inhibitor) and troleandomycin (TAO, CYP3A inhibitor). Alternatively, rats were pretreated with vehicle or the CYP3A inducer dexamethasone (DEX) prior to a non-toxic DCPT dose (0.2 mmol/kg, i.p.). Vehicle-, ABT-, TAO- and DEX-only control groups were also run. Toxicity was assessed 24 hours after DCPT administration. Both hepatotoxic doses of DCPT induced elevations in serum alanine aminotransferase (ALT) levels that were attenuated by ABT or TAO pretreatment. Liver sections from rats that received vehicle + DCPT revealed areas of gross necrosis and neutrophil invasion, whereas sections from ABT + DCPT and TAO + DCPT rats showed minor changes compared to controls. DEX pretreatment potentiated ALT levels associated with the non-toxic DCPT dose. Furthermore, DEX + DCPT rat liver sections exhibited hepatic injury when compared against rats that received vehicle + DCPT. Blood urea nitrogen levels, urinalysis and kidney morphology were not markedly altered by any combination of pretreatments or treatments. Enzyme activity and Western blotting experiments with rat liver microsomes confirmed the effects of the various pretreatments. Our results suggest that hepatic CYP3A isozymes may be involved in DCPT-induced liver damage in male rats. We believe this is the first report demonstrating that modulation of the biotransformation of a TZD ring-containing compound can alter hepatotoxicity in a common animal model. PMID

  8. Construction of stable Ta3N5/g-C3N4 metal/non-metal nitride hybrids with enhanced visible-light photocatalysis

    NASA Astrophysics Data System (ADS)

    Jiang, Yinhua; Liu, Peipei; Chen, YeCheng; Zhou, Zhengzhong; Yang, Haijian; Hong, Yuanzhi; Li, Fan; Ni, Liang; Yan, Yongsheng; Gregory, Duncan H.

    2017-01-01

    In this paper, a novel Ta3N5/g-C3N4 metal/non-metal nitride hybrid was successfully synthesized by a facile impregnation method. The photocatalytic activity of Ta3N5/g-C3N4 hybrid nitrides was evaluated by the degradation of organic dye rhodamine B (RhB) under visible light irradiation, and the result indicated that all Ta3N5/g-C3N4 samples exhibited distinctly enhanced photocatalytic activities for the degradation of RhB than pure g-C3N4. The optimal Ta3N5/g-C3N4 composite sample, with Ta3N5 mass ratio of 2%, demonstrated the highest photocatalytic activity, and its degradation rate constant was 2.71 times as high as that of pure g-C3N4. The enhanced photocatalytic activity of this Ta3N5/g-C3N4 metal/metal-free nitride was predominantly attributed to the synergistic effect which increased visible-light absorption and facilitated the efficient separation of photoinduced electrons and holes. The Ta3N5/g-C3N4 hybrid nitride exhibited excellent photostability and reusability. The possible mechanism for improved photocatalytic performance was proposed. Overall, this work may provide a facile way to synthesize the highly efficient metal/metal-free hybrid nitride photocatalysts with promising applications in environmental purification and energy conversion.

  9. Correlation between micro-structural properties and ionic conductivity of Li1.5Al0.5Ge1.5(PO4)3 ceramics

    NASA Astrophysics Data System (ADS)

    Mariappan, Chinnasamy R.; Yada, Chihiro; Rosciano, Fabio; Roling, Bernhard

    2011-08-01

    We report on the structure and lithium ion transport properties of Li1.5Al0.5Ge1.5(PO4)3 (LAGP). This material is commercially available and is prepared as amorphous powders via a flame spray technique called Flash Creation Method (FCM). We crystallize and sinter the amorphous powders at different temperatures in order to alter grain size and grain boundary properties. The structure is then characterized by means of powder X-ray diffraction, atomic force microscopy, scanning electron microscopy and transmission electron microscopy with energy dispersive X-ray spectroscopy. AC impedance spectroscopy is used to study lithium ion transport. A maximum total conductivity of 2 × 10-4 S cm-1 at room temperature is found for a sample sintered at 750 °C for 2 h. In order to distinguish between grain and grain boundary contributions to the impedance spectra, equivalent circuit fits are carried out. The results are analysed in the framework of the classical brick layer model and of a finite-element approach taking into account non-ideal grain contacts. Our experimental results for the grain and grain boundary resistances are in good agreement with the predications of the finite-element approach.

  10. Compliance Testing of Grissom AFB, Central Heating Plant Coal-Fired Boilers 3, 4 and 5 Grissom AFB, Indiana.

    DTIC Science & Technology

    1991-03-01

    and 5 (when operational) as specified in Title 40, Code of Federal Regulations, Part 60 (40 CFR 60), Appendix A, Reference Method 5, (2) determine...visible emissions from boilers 1-4 and 5 (when operational) as specified in 40 CFR 60, Appendix A, Reference Method 9 and (3) request stack testing...procedures and analysis methods specified In 40 CFR 60, Appendix A, 5 Methods 1-5. Therefore, test methods, equipment, sample train preparations, sampling

  11. Crystal structure of 3-(3-oxo-2,3,4,4a,5,6-hexa-hydro-benzo[h]cinnolin-2-yl)propionic acid.

    PubMed

    Meneghetti, Fiorella; Masciocchi, Daniela; Gelain, Arianna; Villa, Stefania

    2014-10-01

    The asymmetric unit of the title compound, C15H16N2O3, contains two independent mol-ecules, which present a different conformation of the carb-oxy-lic acid side chain [C-C-C-OH torsion angles = 65.3 (7) and -170.1 (5)°]. In both mol-ecules, the di-hydro-pyridazinone ring adopts a geometry inter-mediate between a twisted-boat and a half-chair conformation, while the central six-membered ring is almost in a half-boat conformation. In the crystal, mol-ecules are linked by O-H⋯Ok (k = ketone) hydrogen bonds, generating [01-1] chains. Aromatic π-π stacking contacts between the benzene and the di-hydro-pyridazinone rings [centroid-centroid distance [3.879 (9) Å] are also observed.

  12. High-spin intermediates of the photolysis of 2,4,6-triazido-3-chloro-5-fluoropyridine

    PubMed Central

    Korchagin, Denis V; Neuhaus, Patrik; Sander, Wolfram

    2013-01-01

    Summary In contrast to theoretical expectations, the photolysis of 2,4,6-triazido-3-chloro-5-fluoropyridine in argon at 5 K gives rise to EPR peaks of just two triplet mononitrenes, two quintet dinitrenes, and a septet trinitrene. EPR spectral simulations in combination with DFT calculations show that observable nitrenes can be assigned to triplet 2,4-diazido-3-chloro-5-fluoropyridyl-6-nitrene (D T = 1.026 cm−1, E T = 0), triplet 2,6-diazido-3-chloro-5-fluoropyridyl-4-nitrene (D T = 1.122 cm−1, E T = 0.0018 cm−1), quintet 4-azido-3-chloro-5-fluoropyridyl-2,6-dinitrene (D Q = 0.215 cm−1, E Q = 0.0545 cm−1), quintet 2-azido-3-chloro-5-fluoropyridyl-4,6-dinitrene (D Q = 0.209 cm−1, E Q = 0.039 cm−1) and septet 3-chloro-5-fluoropyridyl-2,4,6-trinitrene (D S = −0.1021 cm−1, E S = −0.0034 cm−1). Preferential photodissociation of the azido groups located in ortho-positions to the fluorine atom of pyridines is associated with strong π-conjugation of these groups with the pyridine ring. On photoexcitation, such azido groups are more efficiently involved in reorganization of the molecular electronic system and more easily adopt geometries of the locally excited predissociation states. PMID:23766785

  13. Bis[μ-2,5-bis-(pyridin-2-yl)-1,3,4-thia-diazole-κ(4) N (2),N (3):N (4),N (5)]bis-[(nitrato-κO)silver(I)] tetra-hydrate.

    PubMed

    Laachir, Abdelhakim; Bentiss, Fouad; Guesmi, Salaheddine; Saadi, Mohamed; El Ammari, Lahcen

    2013-06-01

    The self-assembly of an angular 2,5-bis-(pyridin-2-yl)-1,3,4-thia-diazole ligand (L) with silver nitrate (AgNO3) produced a new dinuclear silver(I) coordination complex, [Ag2(C12H8N4S)2(NO3)2]·4H2O, which crystallizes with two Ag atoms bridged by two L ligands. The Ag atom is surrounded by four N atoms of L and by one O from the nitrate anion defining a distorted square pyramid. The atoms comprising the dication are nearly coplanar, with an r.m.s. deviation of 0.1997 Å. Mol-ecules are linked by C-H⋯O and O-H⋯O hydrogen bonds through nitrate anions and water mol-ecules, forming a two-dimensional porous network. The overall structure involves stacking of Ag complex layers along the b axis. The cohesion in the three-dimensional architecture is ensured by O⋯Ag inter-actions.

  14. Electroreductive Intermolecular Coupling of Coumarins with Benzophenones: Synthesis of 4-(2-Hydroxyphenyl)-5,5-diaryl-γ-butyrolactones, 2-(2,2-Diaryl-2,3-dihydrobenzofuran-3-yl)acetic Acids, and 4-(Diarylmethyl)coumarins.

    PubMed

    Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko

    2016-11-18

    The electroreductive coupling of coumarins with benzophenones in the presence of TMSCl gave adducts reacted at the 4-position of coumarins as trimethylsilyl ethers. From 3-methylcoumarin, 3,4-cis-adducts were formed stereoselectively. The de-trimethylsilylation of the adducts with 1 M HCl aq or TBAF in THF at 25 °C produced 4-(2-hydroxyphenyl)-5,5-diaryl-γ-butyrolactones. The γ-butyrolactones were further transformed to 2-(2,2-diaryl-2,3-dihydrobenzofuran-3-yl)acetic acids by treatment with 1 M HCl aq at reflux temperature. The de-trimethylsilylation of the adducts with 1 M HCl in MeOH afforded 2-(2,2-diaryl-2,3-dihydrobenzofuran-3-yl)acetic acid methyl esters. The de-trimethylsiloxylation of the adducts or dehydration of the γ-butyrolactones brought about 4-(diarylmethyl)coumarins.

  15. Inositol polyphosphate 5-phosphatase-controlled Ins(1,4,5)P3/Ca2+ is crucial for maintaining pollen dormancy and regulating early germination of pollen.

    PubMed

    Wang, Yuan; Chu, Yu-Jia; Xue, Hong-Wei

    2012-06-01

    Appropriate pollen germination is crucial for plant reproduction. Previous studies have revealed the importance of dehydration in maintaining pollen dormancy; here, we show that phosphatidylinositol pathway-controlled Ins(1,4,5)P(3)/Ca(2+) levels are crucial for maintaining pollen dormancy in Arabidopsis thaliana. An interesting phenotype, precocious pollen germination within anthers, results from a disruption of inositol polyphosphate 5-phosphatase 12 (5PT12). The knockout mutant 5pt12 has normal early pollen development and pollen dehydration, and exhibits hypersensitive ABA responses, indicating that precocious pollen germination is not caused either by abnormal dehydration or by suppressed ABA signaling. Deficiency of 5PT13 (a close paralog of 5PT12) synergistically enhances precocious pollen germination. Both basal Ins(1,4,5)P(3) levels and endogenous Ca(2+) levels are elevated in pollen from 5pt12 mutants, and 5pt12 5pt13 double mutants show an even higher precocious germination rate along with much higher levels of Ins(1,4,5)P(3)/Ca(2+). Strikingly, exogenous Ca(2+) stimulates the germination of wild-type pollen at floral stage 12, even in very low humidity, both in vitro and in vivo, and treatment with BAPTA, a [Ca(2+)](cyt) inhibitor, reduces the precocious pollen germination rates of 5pt12, 5pt13 and 5pt12 5pt13 mutants. These results indicate that the increase in the levels of Ins(1,4,5)P(3)/Ca(2+) caused by deficiency of inositol polyphosphate 5-phosphatases is sufficient to break pollen dormancy and to trigger early germination. The study reveals that independent of dehydration, the control of Ins(1,4,5)P(3)/Ca(2+) levels by Inositol polyphosphate 5-phosphatases is crucial for maintaining pollen dormancy.

  16. Enhanced UVB emission and analysis of chemical states of Ca5(PO4)3OH:Gd3+,Pr3+ phosphor prepared by co-precipitation

    NASA Astrophysics Data System (ADS)

    Mokoena, P. P.; Nagpure, I. M.; Kumar, Vinay; Kroon, R. E.; Olivier, E. J.; Neethling, J. H.; Swart, H. C.; Ntwaeaborwa, O. M.

    2014-08-01

    Hydroxyapatite (Ca5(PO4)3OH) is a well-known bioceramic material used in medical applications because of its ability to form direct chemical bonds with living tissues. This mineral is currently used as a host for rare-earth ions (e.g. Gd3+, Pr3+, Tb3+, etc.) to prepare phosphors that can be used in light emitting devices of different types. In this study Ca5(PO4)3OH:Gd3+,Pr3+ phosphors were prepared by the co-precipitation method and were characterised by x-ray diffraction, x-ray photoelectron spectroscopy, scanning electron microscopy, high resolution transmission electron microscopy, energy dispersive x-ray spectroscopy and photoluminescence spectroscopy. The x-ray diffraction pattern was consistent with the hexagonal phase of Ca5(PO4)3OH referenced in JCPDS card number 73-0293. The x-ray photoelectron spectroscopy data indicated that Ca2+ occupied two different lattice sites, referred to as Ca1 and Ca2. The photoluminescence data exhibited a narrowband emission located at 313 nm, which is associated with the 6P7/2→8S7/2 transition of the Gd3+ ion. This emission is classified as ultraviolet B and it is suitable for use in phototherapy lamps to treat various skin diseases. The photoluminescence intensity of the 313 nm emission was enhanced considerably by Pr3+ co-doping.

  17. Enolate-mediated 1,3-dipolar cycloaddition reaction of β-functionalized ketones with nitrile oxides: direct access to 3,4,5-trisubstituted isoxazoles.

    PubMed

    Zhou, Xiao; Xu, Xianhong; Shi, Zhenyan; Liu, Kun; Gao, Hua; Li, Wenjun

    2016-06-21

    TMG-catalyzed [3 + 2] organocatalytic 1,3-dipolar cycloaddition reactions of β-functionalized ketones with nitrile oxides have been developed. This strategy could generate 3,4,5-trisubstituted isoxazoles in high yields and regioselectivities.

  18. Formation of a highly stable complex between BN 50730 [tetrahydro-4,7,8,10 methyl-1(chloro-2 phenyl)-6 (methoxy-4 phenyl-carbamoyl)-9 pyrido [4',3'-4,5] thieno [3,2-f] triazolo-1,2,4 [4,3-a] diazepine-1,4] and the platelet-activating factor receptor in rabbit platelet membranes.

    PubMed

    Silva, C L; Cruz, H N; Violante, F A; Cordeiro, R S; Martins, M A; Noël, F

    1996-01-26

    BN 50730 [tetrahydro-4,7,8,10 methyl-1(chloro-2 phenyl)-6 (methoxy-4 phenyl-carbamoyl)-9 pyrido [4',3'-4,5] thieno [3,2-f] triazolo-1,2,4 [4,3-alpha] diazepine-1,4], a novel platelet-activating factor (PAF) receptor antagonist with a hetrazepine structure, decreased the maximal number of binding sites (Bmax) of [3H]PAF in rabbit platelet membranes without altering its dissociation constant. Platelet aggregation induced by 1 microM PAF was prevented by preincubation with 1 microM BN 50730. The washing of the platelets preincubated with BN 50730 failed to revert its inhibitory effects. We conclude that BN 50730 acts as a non-competitive antagonist of the PAF receptor, due to the formation of a highly stable drug-receptor complex.

  19. Theoretical and spectroscopic (FT-IR, NMR and UV-Vis.) characterizations of 3-p-chlorobenzyl-4-(4-carboxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule

    NASA Astrophysics Data System (ADS)

    Akyıldırım, Onur; Gökce, Halil; Bahçeli, Semiha; Yüksek, Haydar

    2017-01-01

    Fourier transform infrared (FT-IR) spectroscopy in the region 400-4000 cm-1, proton and carbon-13 NMR chemical shifts and UV-Vis. absorption wavelengths of 3-p-chlorobenzyl-4-(4-carboxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule have been experimentally investigated. For monomeric and dimeric forms of the title molecule, the optimized molecular structure analyses, vibrational wavenumbers, 13C and 1H NMR chemical shifts and electronic absorption wavelengths of the title molecule have been performed at DFT/B3LYP method with 6-311G(d,p) basis set. The HOMO and LUMO analyses have been theoretically done by using the mentioned calculation level. The obtained experimental values have been compared with calculated data. The computed vibrational frequencies, NMR chemical shifts and UV-Vis. wavelengths have been found to be in a good agreement with experimental values and spectral results of similar structures in the literature.

  20. Force engages vinculin and promotes tumor progression by enhancing PI3-kinase activation of phosphatidylinositol (3,4,5)-triphosphate

    PubMed Central

    Rubashkin, MG; Cassereau, L; Bainer, R; DuFort, CC; Yui, Y; Ou, G; Paszek, MJ; Davidson, MW; Chen, YY; Weaver, VM

    2014-01-01

    Extracellular matrix stiffness induces focal adhesion assembly to drive malignant transformation and tumor metastasis. Nevertheless, how force alters focal adhesions to promote tumor progression remains unclear. Here, we explored the role of the focal adhesion protein vinculin, a force-activated mechano-transducer, in mammary epithelial tissue transformation and invasion. We found that extracellular matrix stiffness stabilizes the assembly of a vinculin-talin-actin scaffolding complex that facilitates PI3-kinase mediated phosphatidylinositol (3,4,5)-triphosphate phosphorylation. Using defined two and three dimensional matrices, a mouse model of mammary tumorigenesis with vinculin mutants and a novel super resolution imaging approach, we established that ECM stiffness, per se, promotes the malignant progression of a mammary epithelium by activating and stabilizing vinculin and enhancing Akt signaling at focal adhesions. Our studies also revealed that vinculin strongly co-localizes with activated Akt at the invasive border of human breast tumors, where the ECM is stiffest and we detected elevated mechano-signaling. Thus, extracellular matrix stiffness could induce tumor progression by promoting the assembly of signaling scaffolds; a conclusion underscored by the significant association we observed between highly expressed focal adhesion plaque proteins and malignant transformation across multiple types of solid cancer. PMID:25183785

  1. Crystal structure of britvinite [Pb7(OH)3F(BO3)2(CO3)][Mg4.5(OH)3(Si5O14)]: A new layered silicate with an original type of silicon-oxygen networks

    NASA Astrophysics Data System (ADS)

    Yakubovich, O. V.; Massa, W.; Chukanov, N. V.

    2008-03-01

    The crystal structure of a new mineral britvinite Pb7.1Mg4.5(Si4.8Al0.2O14)(BO3)(CO3)[(BO3)0.7(SiO4)0.3](OH, F)6.7 from the Lángban iron-manganese skarn deposit (Värmland, Sweden) is determined at T = 173 K using X-ray diffraction (Stoe IPDS diffractometer, λMo Kα, graphite monochromator, 2θmax = 58.43°, R = 0.052 for 6262 reflections). The main crystal data are as follows: a = 9.3409(8) Å, b = 9.3579(7) Å, c = 18.8333(14) Å, α = 80.365(6)°, β = 75.816(6)°, γ = 59.870(5)°, V = 1378.7(2) Å3, space group P1, Z = 2, and ρcalcd = 5.42 g/cm3. The idealized structural formula of the mineral is represented as [Pb7(OH)3F(BO3)2(CO3)][Mg4.5(OH)3(Si5O14)]. It is demonstrated that the mineral britvinite is a new representative of the group of mica-like layered silicates with structures in which three-layer (2: 1) "sandwiches" composed of tetrahedra and octahedra alternate with blocks of other compositions, such as oxide, oxide-carbonate, oxide-carbonate-sulfate, and other blocks. The tetrahedral networks (Si5O14)∞∞ consisting of twelve-membered rings are fragments of the britvinite structure. Similar networks also form crystal structures of the mineral zeophyllite and the synthetic phase Rb6Si10O23. In the crystal structures under consideration, the tetrahedral networks differ in the rotation of tetrahedra with respect to the layer plane.

  2. Crystal structure of 1-ethyl­pyrazolo[3,4-d]pyrimidine-4(5H)-thione

    PubMed Central

    El Fal, Mohammed; Ramli, Youssef; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen

    2014-01-01

    In the title compound, C7H8N4S, the methyl C atom is displaced by 1.232 (7) Å from the mean plane of the pyrazolo­[3,4-d]pyrimidine ring system (r.m.s. deviation = 0.007 Å). The N—N—C—Cm (m = meth­yl) torsion angle is −60.3 (6)°. In the crystal, mol­ecules are linked by N—H⋯S hydrogen bonds, generating [010] chains, which are reinforced by C—H⋯N inter­actions. The chains are cross-linked by weak C—H⋯S hydrogen bonds, generating (001) sheets. PMID:25309193

  3. 4-[(E)-(4-Hy­droxy­benzyl­idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione

    PubMed Central

    Sarojini, Balladka K.; Manjula, Padmanabha S.; Narayana, B.; Jasinski, Jerry P.

    2014-01-01

    The title compound, C10H10N4OS, is nearly planar with the mean planes of the hy­droxy­benzyl and triazole rings inclined at an angle of only 3.2 (7)°. In the crystal, O—H⋯N hydrogen bonds between the hy­droxy group and the triazole ring in concert with weak N—H⋯S inter­molecular inter­actions between the triazole ring and thione group form chains along [-210] enclosing R 2 2(8) graph-set motifs. A weak intra­molecular C—H⋯S inter­action and inter­molecular π–π inter­actions [centroid–centroid distance = 3.5990 (15) Å] are also observed. PMID:24940299

  4. 1-Phenyl-4-(triphenyl­phosphanyl­idene)pyrrolidine-2,3,5-trione

    PubMed Central

    Fan, Da-He

    2008-01-01

    In the title compound, C28H20NO3P, the five-membered maleimide ring is almost planar. The inter­planar angles between the maleimide ring and the three P-bound phenyl rings are 70.6 (2), 60.4 (2) and 54.68 (18)°, while the dihedral angle between the maleimide ring and the N-bound phenyl group is 55.43 (19)°. PMID:21201913

  5. Synthesis and dynamic stereochemistry of 4-aryl-thiomorpholine-3,5-dione derivatives

    NASA Astrophysics Data System (ADS)

    Szawkało, Joanna; Maurin, Jan K.; Pluciński, Franciszek; Czarnocki, Zbigniew

    2015-01-01

    A series of new N-aryl-substituted thiomorpholine-3,5-diones were synthesized. Crystal structures of seven compounds were established on the basis of X-ray crystallography. Stable at room temperature diastereomers were detected for (2-phenyl)-substituted derivatives using 1H NMR. The dynamic stereochemistry of compound 36 was studied with variable-temperature 1H NMR and the mechanism of diastereomers interconversion was proposed on the basis of quantum chemical calculations.

  6. Process for manufacturing bis(2-methoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracene

    DOEpatents

    Rasmussen, Paul George; Lawton, Richard Graham

    2014-06-03

    A process to manufacture substituted tetracyano-hexaazatricyclics with the substitutions occurring at the 9 and 10 hydrogens. The process begins with 2,3-dichloro-5,6-dicyanopyrazine, which is reacted to form the desired tetracyano-hexaazatricyclic. Different process embodiments enable different reaction paths to the desired tetracyano-hexaazatricyclic. Different tetracyano-hexaazatricyclic embodiments include bis(2-methoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracene and bis(2-methoxyethoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracen- e.

  7. 1-(2-(2,2,2-trifluoroethoxy)ethyl-1H-pyrazolo[4,3-d]pyrimidines as potent phosphodiesterase 5 (PDE5) inhibitors.

    PubMed

    Tollefson, Michael B; Acker, Brad A; Jacobsen, E J; Hughes, Robert O; Walker, John K; Fox, David N A; Palmer, Michael J; Freeman, Sandra K; Yu, Ying; Bond, Brian R

    2010-05-15

    1H-Pyrazolo[4,3-d]pyrimidines were previously disclosed as a potent second generation class of phosphodiesterase 5 (PDE5) inhibitors. This work explores the advancement of more selective and potent PDE5 inhibitors resulting from the substitution of 2-(2,2,2-trifluoroethoxy)ethyl at the 1 position in the so-called alkoxy pocket.

  8. Synthesis and absolute configuration of a new 3,4-dihydro-beta-carboline-type alkaloid, 3,4-dehydro-5(S)-5-carboxystrictosidine, isolated from Peruvian Uña de Gato (Uncaria tomentosa).

    PubMed

    Kitajima, Mariko; Yokoya, Masashi; Takayama, Hiromitsu; Aimi, Norio

    2002-10-01

    The structure including the absolute configuration of a new glucoalkaloid, 3,4-dehydro-5(S)-5-carboxystrictosidine, isolated from Peruvian Uña de Gato (Cat's Claw, original plant: Uncaria tomentosa), was confirmed by synthesis starting from secologanin and L-tryptophan.

  9. RELAP5/MOD3 code manual. Volume 4, Models and correlations

    SciTech Connect

    1995-08-01

    The RELAP5 code has been developed for best-estimate transient simulation of light water reactor coolant systems during postulated accidents. The code models the coupled behavior of the reactor coolant system and the core for loss-of-coolant accidents and operational transients such as anticipated transient without scram, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling approach is used that permits simulating a variety of thermal hydraulic systems. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater systems. RELAP5/MOD3 code documentation is divided into seven volumes: Volume I presents modeling theory and associated numerical schemes; Volume II details instructions for code application and input data preparation; Volume III presents the results of developmental assessment cases that demonstrate and verify the models used in the code; Volume IV discusses in detail RELAP5 models and correlations; Volume V presents guidelines that have evolved over the past several years through the use of the RELAP5 code; Volume VI discusses the numerical scheme used in RELAP5; and Volume VII presents a collection of independent assessment calculations.

  10. Functional Characterization of the α5(Asn398) Variant Associated with Risk for Nicotine Dependence in the α3β4α5 Nicotinic Receptor

    PubMed Central

    Li, Ping; McCollum, Megan; Bracamontes, John; Steinbach, Joe Henry

    2011-01-01

    Smoking is a major cause for premature death. Work aimed at identifying genetic factors that contribute to nicotine addiction has revealed several single nucleotide polymorphisms (SNPs) that are linked to smoking-related behaviors such as nicotine dependence and level of smoking. One of these SNPs leads to an aspartic acid-to-asparagine substitution in the nicotinic receptor α5 subunit at amino acid position 398 [rs16969968; α5(Asn398)]. The α5 subunit is expressed both in the brain and in the periphery. In the brain, it associates with the α4 and β2 subunits to form α4β2α5 receptors. In the periphery, the α5 subunit combines with the α3 and β4 subunits to form the major ganglionic postsynaptic nicotinic receptor subtype. The α3β4α5 receptor regulates a variety of autonomic responses such as control of cardiac rate, blood pressure, and perfusion. In this paradigm, the α5(Asn398) variant may act by regulating autonomic responses that may affect nicotine intake by humans. Here, we have investigated the effect of the α5(Asn398) variant on the function of the α3β4α5 receptor. The wild-type or variant α5 subunits were coexpressed with the α3 and β4 subunits in human embryonic kidney 293 cells. The properties of the receptors were studied using whole-cell and single-channel electrophysiology. The data indicate that the introduction of the α5(Asn398) mutation has little effect on the pharmacology of receptor activation, receptor desensitization, or single-channel properties. We propose that the effect of the α5(Asn398) variant on nicotine use is not mediated by an action on the physiological or pharmacological properties of the α3β4α5 subtype. PMID:21856741

  11. dKDM5/LID regulates H3K4me3 dynamics at the transcription-start site (TSS) of actively transcribed developmental genes.

    PubMed

    Lloret-Llinares, Marta; Pérez-Lluch, Sílvia; Rossell, David; Morán, Tomás; Ponsa-Cobas, Joan; Auer, Herbert; Corominas, Montserrat; Azorín, Fernando

    2012-10-01

    H3K4me3 is a histone modification that accumulates at the transcription-start site (TSS) of active genes and is known to be important for transcription activation. The way in which H3K4me3 is regulated at TSS and the actual molecular basis of its contribution to transcription remain largely unanswered. To address these questions, we have analyzed the contribution of dKDM5/LID, the main H3K4me3 demethylase in Drosophila, to the regulation of the pattern of H3K4me3. ChIP-seq results show that, at developmental genes, dKDM5/LID localizes at TSS and regulates H3K4me3. dKDM5/LID target genes are highly transcribed and enriched in active RNApol II and H3K36me3, suggesting a positive contribution to transcription. Expression-profiling show that, though weakly, dKDM5/LID target genes are significantly downregulated upon dKDM5/LID depletion. Furthermore, dKDM5/LID depletion results in decreased RNApol II occupancy, particularly by the promoter-proximal Pol llo(ser5) form. Our results also show that ASH2, an evolutionarily conserved factor that locates at TSS and is required for H3K4me3, binds and positively regulates dKDM5/LID target genes. However, dKDM5/LID and ASH2 do not bind simultaneously and recognize different chromatin states, enriched in H3K4me3 and not, respectively. These results indicate that, at developmental genes, dKDM5/LID and ASH2 coordinately regulate H3K4me3 at TSS and that this dynamic regulation contributes to transcription.

  12. 5-(4-Chloro­phen­yl)-3-(2,4-dimethyl­thiazol-5-yl)-1,2,4-triazolo[3,4-a]isoquinoline

    PubMed Central

    Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Akkurt, Mehmet

    2010-01-01

    In the title mol­ecule, C21H15ClN4S, the triazoloisoquinoline ring system is approximately planar, with an r.m.s. deviation of 0.054 (2) Å and a maximum deviation of 0.098 (2) Å from the mean plane for the triazole ring C atom that is bonded to the thia­zole ring. The thia­zole and benzene rings are twisted by 66.36 (7) and 56.32 (7)°, respectively, with respect to the mean plane of the triazoloisoquinoline ring system. In the crystal structure, mol­ecules are linked by inter­molecular C—H⋯N inter­actions along the a axis. The mol­ecular conformation is stabilized by a weak intra­molecular π–π inter­action involving the thia­zole and benzene rings, with a centroid–centroid distance of 3.6546 (11) Å. In addition, two other intermolecular π–π stacking inter­actions are observed, between the triazole and benzene rings and between the dihydro­pyridine and benzene rings [centroid–centroid distances = 3.6489 (11) and 3.5967 (10) Å, respectively]. PMID:21579114

  13. Reassortment of Influenza A Viruses in Wild Birds in Alaska before H5 Clade 2.3.4.4 Outbreaks

    PubMed Central

    Hill, Nichola J.; Hussein, Islam T.M.; Davis, Kimberly R.; Ma, Eric J.; Spivey, Timothy J.; Ramey, Andrew M.; Puryear, Wendy Blay; Das, Suman R.; Halpin, Rebecca A.; Lin, Xudong; Fedorova, Nadia B.; Suarez, David L.; Boyce, Walter M.

    2017-01-01

    Sampling of mallards in Alaska during September 2014–April 2015 identified low pathogenic avian influenza A virus (subtypes H5N2 and H1N1) that shared ancestry with highly pathogenic reassortant H5N2 and H5N1 viruses. Molecular dating indicated reassortment soon after interhemispheric movement of H5N8 clade 2.3.4.4, suggesting genetic exchange in Alaska or surrounds before outbreaks. PMID:28322698

  14. Crystal structure of hexa-prop-2-en-1-yl 4,4',4'',4''',4'''',4'''''-[1,3,5,2λ(5),4λ(5),6λ(5)-tri-aza-triphosphinine-2,2,4,4,6,6-hexa-yl-hexa-kis-(-oxy)]hexa-benzoate.

    PubMed

    Zhu, Jing; Li, Qian; Zheng, Fu-Wei; He, Juan; Qu, Ling-Bo

    2015-12-01

    In the title compound, C60H54N3O18P3, the central phosphazene ring is essentially planar, with an r.m.s. deviation of the six fitted atoms of 0.068 Å. The P-N bond lengths are within the narrow range 1.575 (2)-1.585 (2) Å, indicating the electrons are delocalized within the ring. The two ethenyl benzoate substituents on each P atom are located up and down with respect to the plane of the central P3N3 ring. The atoms of two terminal propenyl groups are disordered over two sets of sites, with refined site-occupancy ratios of 0.249 (12):0.751 (12) and 0.476 (9):0.524 (9). No intermolecular interactions are observed.

  15. PI(4,5)P2 5-phosphatase A regulates PI3K/Akt signalling and has a tumour suppressive role in human melanoma.

    PubMed

    Ye, Yan; Jin, Lei; Wilmott, James S; Hu, Wang Lai; Yosufi, Benafsha; Thorne, Rick F; Liu, Tao; Rizos, Helen; Yan, Xu Guang; Dong, Li; Tay, Kwang Hong; Tseng, Hsin-Yi; Guo, Su Tang; de Bock, Charles E; Jiang, Chen Chen; Wang, Chun Yan; Wu, Mian; Zhang, Lin Jie; Hersey, Peter; Scolyer, Richard A; Zhang, Xu Dong

    2013-01-01

    Inositol polyphosphate 5-phosphatases can terminate downstream signalling of phosphatidylinositol-3 kinase; however, their biological role in the pathogenesis of cancer is controversial. Here we report that the inositol polyphosphate 5-phosphatase, phosphatidylinositol 4,5-bisphosphate 5-phosphatase, has a tumour suppressive role in melanoma. Although it is commonly downregulated in melanoma, overexpression of phosphatidylinositol 4,5-bisphosphate 5-phosphatase blocks Akt activation, inhibits proliferation and undermines survival of melanoma cells in vitro, and retards melanoma growth in a xenograft model. In contrast, knockdown of phosphatidylinositol 4,5-bisphosphate 5-phosphatase results in increased proliferation and anchorage-independent growth of melanocytes. Although DNA copy number loss is responsible for downregulation of phosphatidylinositol 4,5-bisphosphate 5-phosphatase in a proportion of melanomas, histone hypoacetylation mediated by histone deacetylases HDAC2 and HDAC3 through binding to the transcription factor Sp1 at the PIB5PA gene promoter appears to be another commonly involved mechanism. Collectively, these results establish the tumour suppressive role of phosphatidylinositol 4,5-bisphosphate 5-phosphatase and reveal mechanisms involved in its downregulation in melanoma.

  16. Accelerators (3/5)

    ScienceCinema

    None

    2016-07-12

    1a) Introduction and motivation 1b) History and accelerator types 2) Transverse beam dynamics 3a) Longitudinal beam dynamics 3b) Figure of merit of a synchrotron/collider 3c) Beam control 4) Main limiting factors 5) Technical challenges Prerequisite knowledge: Previous knowledge of accelerators is not required.

  17. Synthesis, structure and antimicrobial evaluation of new 3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl-thiazol-4(5H)-ones.

    PubMed

    Gautam, Deepika; Chaudhary, R P

    2015-01-25

    The reaction of semicarbazide or thiosemicarbazide with 2-arylidene-1-tetralones under alkaline condition affords 3,3a,4,5-tetrahydro-2H-benzo[g]indazole-2-carbo(thio)amides as a mixture of cis and trans diastereoisomers of 3-H and 3a-H. The synthesis of new indazolyl-thiazol-4(5H)-ones from the condensation of cis isomer and α-halo acids is reported. A DFT study along with X-ray single crystal data of a representative compound is presented. All the eight newly synthesised indazolyl-thiazol-4(5H)-ones were screened for their antibacterial and antifungal activities and some compounds have shown promising activities.

  18. Synthesis, structure and antimicrobial evaluation of new 3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl-thiazol-4(5H)-ones

    NASA Astrophysics Data System (ADS)

    Gautam, Deepika; Chaudhary, R. P.

    2015-01-01

    The reaction of semicarbazide or thiosemicarbazide with 2-arylidene-1-tetralones under alkaline condition affords 3,3a,4,5-tetrahydro-2H-benzo[g]indazole-2-carbo(thio)amides as a mixture of cis and trans diastereoisomers of 3-H and 3a-H. The synthesis of new indazolyl-thiazol-4(5H)-ones from the condensation of cis isomer and α-halo acids is reported. A DFT study along with X-ray single crystal data of a representative compound is presented. All the eight newly synthesised indazolyl-thiazol-4(5H)-ones were screened for their antibacterial and antifungal activities and some compounds have shown promising activities.

  19. Distribution and excretion of 2,2',3,4',5,5',6-heptachlorobiphenyl (CB187) and its metabolites in rats and guinea pigs.

    PubMed

    Ohta, Chiho; Haraguchi, Koichi; Kato, Yoshihisa; Endo, Tetsuya; Kimura, Osamu; Koga, Nobuyuki

    2015-01-01

    4-Hydroxy (OH)-2,2',3,4',5,5',6-heptachlorobiphenyl (CB187) is a polychlorinated biphenyl (PCB) metabolite present in human serum at the highest concentration of the PCB metabolites. Our previous study demonstrated that CB187 was metabolized by rat and guinea pig liver microsomes to the major metabolite 4'-OH-2,2',3,3',5,5',6-heptachlorobiphenyl (CB178), and the two minor metabolites 4-OH-CB187 and 4'-OH-2,2',3,5,5',6-hexachlorobiphenyl (CB151). In this study, the distribution of these metabolites in serum, liver and kidney, and their fecal excretion, were examined in rats and guinea pigs intraperitoneally dosed with CB187. Similarly to the in vitro study, 4'-OH-CB178 was a major metabolite in the liver, serum and feces of both animal species on day 4 after CB187 injection, and the level in the liver was about 20 times higher in untreated guinea pigs than in untreated rats. In addition, 4-OH-CB187, a minor metabolite, was detected in the serum and kidneys, but not in the feces, of both guinea pigs and rats. Another minor metabolite, 4'-OH-CB151, was detected at a lower level only in guinea pig feces; little was found in the serum or liver of either animals. Over the 30d following CB187 injection into guinea pigs, 4'-OH-CB178 and 4-OH-CB187 in the serum was observed at higher level on day 4 and day 16 after injection, respectively. The majority of the 4'-OH-CB178 was rapidly excreted to the feces following unmetabolized CB187, whereas 4-OH-CB187 was not found in guinea pig feces and liver during 30d. These results support previous reports that 4-OH-CB187 is retained persistently in animal blood.

  20. Spectroscopic studies and structure of 3-methoxy-2 -[(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde

    SciTech Connect

    Oezay, H.; Yildiz, M.; Uenver, H.; Durlu, T. N.

    2013-01-15

    The compound called 3-methoxy-2- [(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde has been synthesized from the reaction of 2-hydroxy-3-methoxybenzaldehyde with hexachlorocyclotriphosphazene. It has been characterized by elemental analysis, MS, IR, {sup 1}H NMR, {sup 13}C NMR, {sup 31}P NMR and UV-visible spectroscopic techniques. The structure of the title compound has been determind by X-ray analysis. Crystals are orthorhombic, space group P2{sub 1}2{sub 1}2{sub 1}, Z = 4, a = 7.705(1), b = 12.624(1), c = 17.825(2) A, R{sub 1} = 0.0390 and wR{sub 2} = 0.1074 [I > 2{sigma}(I)], respectively.

  1. Ca2+ sensitization in idiopathic dilated human myocardium. Differential in vitro effects of (+)-(5-methyl-6-phenyl)-1,3,5,6-tetrahydro-3,6-methano-1,5-benzodiazoci ne-2,4-dione, a novel purely Ca2+sensitizing agent, and (+)-5-(1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl)-6-meth yl-3, 6-dihydro-2H-1,3,4-thiadiazin-2-one on skinned fibres and isolated ventricular strips.

    PubMed

    Herzig, J W; Chiesi, M; Depersin, H; Grüninger, S; Hasenfuss, G; Kubalek, R; Leutert, T; Pieske, B; Pioch, K; Wenk, P; Holubarsch, C

    1996-06-01

    (+)-(5-Methyl-6-phenyl)-1,3,5,6-tetrahydro-3,6-methano-1, 5-benzodiazocine-2,4-dione (CAS 165755-40-8, CGP 48506) is a novel Ca2+ sensitizing agent devoid of any other positive inotropic mechanism, particularly phosphodiesterase (PDE) III inhibition. 5-(1-(3,4-Dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl)-6-met hyl-3, 6-dihydro-2H-1,3,4-thiadiazin-2-one (CAS 120223-04-3, EMD 53998) is a PDE III inhibitor with a Ca2+ sensitizing activity residing in its (+)-enantiomer, EMD 57033 (CAS 147527-31-9). In skinned fibres and electrically stimulated left ventricular strips from idiopathic dilated human hearts, New York Heart Association (NYHA) class IV, the Ca2+ sensitizing and inotropic effects of the benzodiazocine CGP 48506 and the thiadiazinones EMD 53998 or EMD 57033 were compared. Both CGP 48506 and EMD 53998 induce a left shift of the Ca2+ activation curve of force towards lower Ca2+ concentrations in skinned fibres, which indicates Ca2+ sensitization. Only EMD 53998, but not CGP 48506, increases skinned fibre force at both minimum (resting) and maximally activating Ca2+ concentrations. This is taken as an argument for a principal difference in the mechanisms of the Ca2+ sensitizing actions of the two compounds. CGP 48506 is shown not to influence the amplitude of the Ca2+ transient in rat cardiomyocytes. On the other hand, both CGP 48506 and EMD 57033 show comparable, though quantitatively different, positive inotropic effects in electrically stimulated left ventricular strip preparations. It is unclear whether the PDE III inhibitory component of the profile of actions of EMD 57033 may play a role in preventing the increase in diastolic tension as expected from the skinned fibre experiments. It is noteworthy that both Ca2+ sensitizing agents act as positive inotropic compounds in the end-stage failing human heart where other inotropic agents like beta 1-adrenergic agonists or PDE inhibitors have been described to fail.

  2. Synthesis, determination of p Ka values and GIAO NMR calculations of some new 3-alkyl-4-( p-methoxybenzoylamino)-4,5-dihydro-1 H-1,2,4-triazol-5-ones

    NASA Astrophysics Data System (ADS)

    Yüksek, Haydar; Alkan, Muzaffer; Bahçeci, Şule; Cakmak, Ismail; Ocak, Zafer; Baykara, Haci; Aktaş, Ozlem; Ağyel, Elif

    2008-02-01

    3-Alkyl-4-amino-4,5-dihydro-1 H-1,2,4-triazol-5-ones ( 2) reacted with p-methoxybenzoyl chloride to afford the corresponding 3-alkyl-4-( p-methoxybenzoylamino)-4,5-dihydro-1 H-1,2,4-triazol-5-ones ( 3). Five newly synthesized compounds have been characterized by elemental analyses, IR, 1H NMR, 13C NMR and UV spectral data. The newly synthesized compounds 3 were titrated potentiometrically with tetrabutylammonium hydroxide in four non-aqueous solvents such as acetonitrile, isopropyl alcohol, tert-butyl alcohol and N, N-dimethylformamide, and the half-neutralization potential values and the corresponding p Ka values were determined for all cases. Thus, the effects of solvents and molecular structure upon acidity were investigated. In addition, isotropic 1H and 13C nuclear magnetic shielding constants of compounds 3 were obtained by the gauge-including-atomic-orbital (GIAO) method at the B3LYP density functional level. The geometry of each compound has been optimized using the 6-311G basis set. Theoretical values were compared to the experimental data.

  3. Design and synthesis of N-(5-chloro-2,4-dihydroxybenzoyl)-(R)-1,2,3,4-tetrahydroisoquinoline-3-carboxamides as novel Hsp90 inhibitors.

    PubMed

    Liang, Chuanpeng; Hao, Huilin; Wu, Xingkang; Li, Zhenyu; Zhu, Jing; Lu, Chunhua; Shen, Yuemao

    2016-10-04

    Heat shock protein 90 (Hsp90) is an attractive chemotherapeutic target for antitumor drug development. Herein, we reported the design and synthesis of two series of novel N-(5-chloro-2,4-dihydroxybenzoyl)-1,2,3,4-tetrahydroisoquinoline-3- carboxamides as Hsp90 inhibitors using (S)-Tic (1,2,3,4-tetrahydroisoquinoline-3- carboxylic acid) (A1-13) and (R)-Tic (B1-13) as scaffold, respectively. Cellular thermal shift assay (CETSA) screening showed that compounds B1-13 with (R)-Tic scaffold exhibited potent ability to stabilize Hsp90α. Compound B7 showed not only the most potent ability to induce thermal stabilization of Hsp90α but also the strongest cytotoxicity. The IC50 values of B7 were 0.98 μM and 1.74 μM against the proliferation of human breast cancer MDA-MB-231 and human cervical cancer HeLa cell lines, respectively. Moreover, CETSA melt and ITDRFCETSA (isothermal dose-response fingerprint) curves confirmed that B7 bound to Hsp90α in 293T cells. Western blotting results indicated that B7 induced the degradation of Hsp90 clients CDK4, Her2, Cdc-2 and C-raf. In addition, docking and Molecular dynamics (MD) refinement of the B7-Hsp90 complex showed that the binding model of B7 to Hsp90 was similar with that of 8-benzyladenines. The overall properties warrant compound B7 a promising lead for the development of Hsp90 inhibitor antitumor drugs.

  4. Three-Dimensional Metal-Organic Framework as Super Heat-Resistant Explosive: Potassium 4-(5-Amino-3-Nitro-1H-1,2,4-Triazol-1-Yl)-3,5-Dinitropyrazole.

    PubMed

    Li, Chuan; Zhang, Man; Chen, Qishan; Li, Yingying; Gao, Huiqi; Fu, Wei; Zhou, Zhiming

    2017-01-31

    A new super heat-resistant explosive, potassium 4-(5-amino-3-nitro-1H-1,2,4-triazol-1-yl)-3,5-dinitropyrazole (KCPT, 1), featuring a three-dimensional (3D) energetic metal-organic framework (MOF) was synthesized and fully characterized. The new 3D MOF was found to be extremely heat-resistant, having a high decomposition temperature of 323 °C. In addition, KCPT exhibits the best calculated detonation performance (vD =8457 m s(-1) , p=32.5 GPa) among the reported super heat-resistant explosives or energetic potassium salts while retaining a suitable impact sensitivity of 7.5 J, which makes it one of the most promising heat-resistant explosives.

  5. Recent intercontinental movement and reassortment of H5 clade 2.3.4.4 HPAIV and the resulting impact on pathobiology in wild birds and poultry

    Technology Transfer Automated Retrieval System (TEKTRAN)

    H5N1 high pathogenicity avian influenza (HPAI) virus (HPAIV) emerged in 1996 in Guangdong, China, and has since spread to infect and cause deaths in wild birds, poultry, and humans in over 63 countries in Asia, Europe, and Africa; and more recently a reassortant H5N8 clade 2.3.4.4 HPAI virus has spr...

  6. Crystal structure of (E)-13-{4-[(Z)-2-cyano-2-(3,4,5-tri-meth-oxy-phen-yl)ethen-yl]phen-yl}parthenolide methanol hemisolvate.

    PubMed

    Penthala, Narsimha Reddy; Bommagani, Shobanbabu; Janganati, Venumadhav; Parkin, Sean; Crooks, Peter A

    2014-10-01

    The title compound, C33H35NO6 [systematic name: (Z)-3-(4-{(E)-[(E)-1a,5-dimethyl-9-oxo-2,3,7,7a-tetra-hydro-oxireno[2',3':9,10]cyclo-deca-[1,2-b]furan-8(1aH,6H,9H,10aH,10bH)-yl-idene]meth-yl}phen-yl)-2-(3,4,5-tri-meth-oxy-phen-yl)acrylo-ni-trile methanol hemisolvate], C33H35NO6·0.5CH3OH, was prepared by the reaction of (Z)-3-(4-iodo-phen-yl)-2-(3,4,5-tri-meth-oxy-phen-yl)acrylo-nitrile with parthenolide [systematic name: (E)-1a,5-dimethyl-8-methyl-ene-2,3,6,7,7a,8,10a,10b-octa-hy-dro-oxireno[2',3':9,10]cyclo-deca-[1,2-b]furan-9(1aH)-one] under Heck reaction conditions. The mol-ecule is built up from fused ten-, five- (lactone) and three-membered (epoxide) rings with a {4-[(Z)-2-cyano-2-(3,4,5-tri-meth-oxy-phen-yl)ethen-yl]phen-yl}methyl-idene group as a substituent. The 4-[(Z)-2-cyano-2-(3,4,5-tri-meth-oxy-phen-yl)ethen-yl]phenyl group on the parthenolide exocyclic double bond is oriented in a trans position to the lactone ring to form the E isomer. The dihedral angle between the benzene ring of the phenyl moiety and the lactone ring mean plane is 21.93 (4)°.

  7. Superspace formulation in a three-algebra approach to D=3, N=4, 5 superconformal Chern-Simons matter theories

    SciTech Connect

    Chen Famin; Wu Yongshi

    2010-11-15

    We present a superspace formulation of the D=3, N=4, 5 superconformal Chern-Simons Matter theories, with matter supermultiplets valued in a symplectic 3-algebra. We first construct an N=1 superconformal action and then generalize a method used by Gaitto and Witten to enhance the supersymmetry from N=1 to N=5. By decomposing the N=5 supermultiplets and the symplectic 3-algebra properly and proposing a new superpotential term, we construct the N=4 superconformal Chern-Simons matter theories in terms of two sets of generators of a (quaternion) symplectic 3-algebra. The N=4 theories can also be derived by requiring that the supersymmetry transformations are closed on-shell. The relationship between the 3-algebras, Lie superalgebras, Lie algebras, and embedding tensors (proposed in [E. A. Bergshoeff, O. Hohm, D. Roest, H. Samtleben, and E. Sezgin, J. High Energy Phys. 09 (2008) 101.]) is also clarified. The general N=4, 5 superconformal Chern-Simons matter theories in terms of ordinary Lie algebras can be re-derived in our 3-algebra approach. All known N=4, 5 superconformal Chern-Simons matter theories can be recovered in the present superspace formulation for super-Lie algebra realization of symplectic 3-algebras.

  8. Synthesis and luminescence characterization of Pr(3+) doped Sr1.5Ca0.5SiO4 phosphor.

    PubMed

    Vidyadharan, Viji; Mani, Kamal P; Sajna, M S; Joseph, Cyriac; Unnikrishnan, N V; Biju, P R

    2014-12-10

    Luminescence properties of Pr(3+) activated Sr1.5Ca0.5SiO4 phosphors synthesized by solid state reaction method are reported in this work. Blue, orange red and red emissions were observed in the Pr(3+) doped sample under 444nm excitation and these emissions are assigned as (3)P0→(3)H4, (3)P0→(3)H6 and (3)P0→(3)F4 transitions. The emission intensity shows a maximum corresponding to the 0.5wt% Pr(3+) ion. The decay analysis was done for 0.05 and 0.5wt% Pr(3+) doped samples for the transition (3)P0→(3)H6. The life times of 0.05 and 0.5wt% Pr(3+) doped samples were calculated by fitting to exponential and non-exponential curve respectively, and are found to be 156 and 105μs respectively. The non-exponential behaviour arises due to the statistical distribution of the distances between the ground state Pr(3+) ions and excited state Pr(3+) ions, which cause the inhomogeneous energy transfer rate. The XRD spectrum confirmed the triclinic phase of the prepared phosphors. The compositions of the samples were determined by the energy dispersive X-ray spectra. From the SEM images it is observed that the particles are agglomerated and are irregularly shaped. IR absorption bands were assigned to different vibrational modes. The well resolved peaks shown in the absorption spectra are identical to the excitation spectra of the phosphor samples. Pr(3+) activated Sr1.5Ca0.5SiO4 phosphors can be efficiently excited with 444nm irradiation and emit multicolour visible emissions. From the CIE diagram it can be seen that the prepared phosphor samples give yellowish-green emission.

  9. Discovery, synthesis and SAR analysis of novel selective small molecule S1P4-R agonists based on a (2Z,5Z)-5-((pyrrol-3-yl)methylene)-3-alkyl-2-(alkylimino)thiazolidin-4-one chemotype.

    PubMed

    Urbano, Mariangela; Guerrero, Miguel; Velaparthi, Subash; Crisp, Melissa; Chase, Peter; Hodder, Peter; Schaeffer, Marie-Therese; Brown, Steven; Rosen, Hugh; Roberts, Edward

    2011-11-15

    High affinity and selective S1P(4) receptor (S1P(4)-R) small molecule agonists may be important proof-of-principle tools used to clarify the receptor biological function and effects to assess the therapeutic potential of the S1P(4)-R in diverse disease areas including treatment of viral infections and thrombocytopenia. A high-throughput screening campaign of the Molecular Libraries-Small Molecule Repository was carried out by our laboratories and identified (2Z,5Z)-5-((1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-3-methyl-2-(methylimino) thiazolidin-4-one as a promising S1P(4)-R agonist hit distinct from literature S1P(4)-R modulators. Rational chemical modifications of the hit allowed the identification of a promising lead molecule with low nanomolar S1P(4)-R agonist activity and exquisite selectivity over the other S1P(1-3,5)-Rs family members. The lead molecule herein disclosed constitutes a valuable pharmacological tool to explore the effects of the S1P(4)-R signaling cascade and elucidate the molecular basis of the receptor function.

  10. Proceedings of the Twelfth Conference on Environmental Toxicology 3, 4 and 5 November 1981

    DTIC Science & Technology

    1982-04-01

    had a 96-hour LC50 of about 18 percent wastewater. Fish were mon- itored in 30 L fiberglass tanks with stainless steel wire electrodes at each end of... Steele , Ph.D. 3 - A MOUSE LUNG CARCINOMA MODEL SYSTEM ............. 35 Richard E. Kouri, Ph.D. 4 - STRAIN A MOUSE LUNG ADENOMA BIOASSAY FOR CHEMICAL...D.V.M., Ph.D. Dow Chemical U.S.A Midland, Michigan STEELE , Vernon E., Ph.D. National Institute of Environmental Health Sciences Research Triangle

  11. Through scaffold modification to 3,5-diaryl-4,5-dihydroisoxazoles: new potent and selective inhibitors of monoamine oxidase B.

    PubMed

    Meleddu, Rita; Distinto, Simona; Cirilli, Roberto; Alcaro, Stefano; Yanez, Matilde; Sanna, Maria Luisa; Corona, Angela; Melis, Claudia; Bianco, Giulia; Matyus, Peter; Cottiglia, Filippo; Maccioni, Elias

    2017-12-01

    3,5-Diaryl-4,5-dihydroisoxazoles were synthesized and evaluated as monoamine oxidase (MAO) enzyme inhibitors and iron chelators. All compounds exhibited selective inhibitory activity towards the B isoform of MAO in the nanomolar concentration range. The best performing compound was preliminarily evaluated for its ability to bind iron II and III cations, indicating that neither iron II nor iron III is coordinated. The best compounds racemic mixtures were separated and single enantiomers inhibitory activity evaluated. Furthermore, none of the synthesised compounds exhibited activity towards MAO A. Overall, these data support our hypothesis that 3,5-diaryl-4,5-dihydroisoxazoles are promising scaffolds for the design of neuroprotective agents.

  12. Structural and theoretical study on the 1:2 addition complex of 1,2,4,5-bis{8‧,11‧-dithia[4.3.3]propella(3‧,4‧)}benzene with I2

    NASA Astrophysics Data System (ADS)

    Szlachcic, Paweł; Seidler, Tomasz; Stadnicka, Katarzyna

    2013-02-01

    The crystal structure of the title compound, C22H26S4·2I2, contains two centrosymmetric molecules of 1,2,4,5-bis{8',11'-dithia[4.3.3]propella(3',4')}benzene, and four I2 molecules in the unit cell of space group P21/c. The cyclohexene rings adopt boat conformation, whereas tetrahydrothiophene rings have envelope conformation. The iodine molecules are linked to one type of the sulphur atoms of the propellane molecule by a charge-transfer bond, with S⋯I distance of 2.7844(12) and I-I = 2.8153(5) Å. The second type of symmetrically independent sulphur atoms are engaged in a weak interaction of C-H⋯S type with the H⋯S distance of 3.09(1) Å. The geometry optimisation of the crystal structure at the B3LYP level with MIDI! basis set gave good agreement with the experimental data (S⋯I distance of 2.754 and I-I = 2.923 Å). NBO analysis for the complex showed that the S⋯I interaction is due to charge transfer from the lone pair on the sulphur to the vacant σ* orbital of the I2 acceptor.

  13. Synthesis and biological evaluation of 3,4-diphenyl-1,2,5-oxadiazole-2-oxides and 3,4-diphenyl-1,2,5-oxadiazoles as potential hybrid COX-2 inhibitor/nitric oxide donor agents.

    PubMed

    Velázquez, Carlos; Rao, P N Praveen; McDonald, Robert; Knaus, Edward E

    2005-04-15

    A group of 3,4-diphenyl-1,2,5-oxadiazole-2-oxides (3,4-diphenylfuroxans) and the corresponding N-desoxy 3,4-diphenyl-1,2,5-oxadiazoles (3,4-diphenylfurazans) analogs, were synthesized for in vitro evaluation as hybrid cyclooxygenase (COX) inhibitor/nitric oxide donor agents. Reaction of 1-[4-(methylsulfonyl)phenyl]-2-phenylethene with an aqueous sodium nitrite solution in acetic acid afforded a mixture (3:1 ratio) of the inseparable 4-[4-(methylsulfonyl)phenyl]-3-phenyl-1,2,5-oxadiazole-2-oxide (13a) and 3-[4-(methylsulfonyl)phenyl]-4-phenyl-1,2,5-oxadiazole-2-oxide (13b) regioisomers. A group of related regioisomers possessing either a p-aminosulfonylphenyl (16) or a p-azidosulfonylphenyl (17), moiety were obtained by chlorosulfonation of the unsubstituted 3,4-diphenylfuroxan (10) and subsequent reaction with either ammonium hydroxide or sodium azide, respectively. The methanesulfonyl regioisomers 13a,b [COX-1 IC50=11.6 microM; COX-2 IC50=0.12 microM; COX-2 selectivity index (SI)=97] and aminosulfonyl regioisomers 16 (COX-1 IC50=9.8 microM; COX-2 IC50=0.78 microM; COX-2 SI=12), like the reference drug celecoxib (COX-1 IC50=33.1 microM; COX-2 IC50=0.07 microM; COX-2 SI=472), were potent in vitro COX-2 inhibitors with a good COX-2 selectivity index. Release of nitric oxide (NO) from the 3,4-diphenylfuroxan compounds (10, 13a,b, 16, 17) was thiol-dependent since the % NO released was higher upon incubation in the presence of l-cysteine (0.57-3.18%) compared to that in phosphate buffer solution at pH7.4 (0.06-0.15%). Molecular modeling (docking) studies show that the methanesulfonyl (MeSO2) COX-2 pharmacophore present in regioisomers 13a,b is positioned in the vicinity of the COX-2 secondary pocket. The in vitro NO release data, COX-1/COX-2 inhibition and COX-2 SI structure-activity relationships acquired, and molecular modeling docking studies suggest that the 1,2,5-oxadiazole-2-oxide (furoxan) ring possesses beneficial features that should be present in a suitable

  14. Dissolution and sorption of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and 2,4,6-trinitrotoluene (TNT) residues from detonated mineral surfaces.

    PubMed

    Jaramillo, Ashley M; Douglas, Thomas A; Walsh, Marianne E; Trainor, Thomas P

    2011-08-01

    Composition B (Comp B) is a commonly used military formulation composed of the toxic explosive compounds 2,4,6-trinitrotoluene (TNT), and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Numerous studies of the temporal fate of explosive compounds in soils, surface water and laboratory batch reactors have been conducted. However, most of these investigations relied on the application of explosive compounds to the media via aqueous addition and thus these studies do not provide information on the real world loading of explosive residues during detonation events. To address this we investigated the dissolution and sorption of TNT and RDX from Comp B residues loaded to pure mineral phases through controlled detonation. Mineral phases included nontronite, vermiculite, biotite and Ottawa sand (quartz with minor calcite). High Performance Liquid Chromatography and Attenuated Total Reflectance Fourier Transform Infrared spectroscopy were used to investigate the dissolution and sorption of TNT and RDX residues loaded onto the mineral surfaces. Detonation resulted in heterogeneous loading of TNT and RDX onto the mineral surfaces. Explosive compound residues dissolved rapidly (within 9 h) in all samples but maximum concentrations for TNT and RDX were not consistent over time due to precipitation from solution, sorption onto mineral surfaces, and/or chemical reactions between explosive compounds and mineral surfaces. We provide a conceptual model of the physical and chemical processes governing the fate of explosive compound residues in soil minerals controlled by sorption-desorption processes.

  15. Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia-zinan-5-yl]acetamide 0.375-hydrate.

    PubMed

    Yennawar, Hemant P; Singh, Harnoor; Silverberg, Lee J

    2015-01-01

    The asymmetric unit of the title compound, C18H18N2O2S.0.375H2O, has two independent organic mol-ecules (A and B) and 3/4 of a water mol-ecule distributed over three sites. In mol-ecule A, the 1,3-thia-zine ring is in a boat conformation, with the C atoms at the 2- and 5-positions out of the plane. The angle between the two phenyl rings is 51.70 (12)°. In mol-ecule B, the thia-zine ring is in a half-chair conformation, with the S atom forming the back of the half-chair. The angle between the two phenyl rings is 84.44 (14)°. The A mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(5) ring motif. In the crystal, the corresponding N-H grouping of the B mol-ecule participates in an inter-molecular hydrogen bond to the A mol-ecule. The A mol-ecule participates in a C-H⋯O inter-action back to the B mol-ecule, whilst the B mol-ecule features an intra-molecular C-H⋯O link, which generates an S(10) loop.

  16. Crystal structure of rac-2,3-diphenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one 1-oxide

    PubMed Central

    Yennawar, Hemant P.; Yang, Ziwei; Silverberg, Lee J.

    2016-01-01

    In the title compound, C16H15NO2S [alternative name: rac-2,3-diphenyl-1,3-thia­zinan-4-one 1-oxide], the thia­zine ring exhibits an envelope conformation, with the S atom forming the flap. The sulfoxide O atom is in a pseudo-axial position on the thia­zine ring and is trans to the phenyl group on C-2. The phenyl rings form a dihedral angle of 89.47 (19)°. In this racemate crystal, homochiral mol­ecules form slabs parallel to (010) of thickness b/2 which then stack with alternating chirality in the b-axis direction. The stacking is aided by edge-to-face inter­actions between the phenyl rings of racemic mol­ecules. Within each of the single-enanti­omer slabs, the mol­ecules are held by C—H⋯O-type inter­actions, with an H⋯O distance of 2.30 Å, forming infinite chains along the c-axis direction, as well by the edge-to-face inter­actions between phenyl rings of neighboring mol­ecules in the a-axis direction. PMID:27840703

  17. Ag-NPs embedded in two novel Zn3/Zn5-cluster-based metal-organic frameworks for catalytic reduction of 2/3/4-nitrophenol.

    PubMed

    Wu, Xue-Qian; Huang, Dan-Dan; Zhou, Zhi-Hang; Dong, Wen-Wen; Wu, Ya-Pan; Zhao, Jun; Li, Dong-Sheng; Zhang, Qichun; Bu, Xianhui

    2017-02-21

    By utilizing symmetrical pentacarboxylate ligands, 3,5-di(2',5'-dicarboxylphenyl)benzoic acid (H5L1) and 3,5-di(2',4'-dicarboxylphenyl)benzoic acid (H5L2), two novel porous Zn-MOFs, [Zn53-H2O)2(L1)2]·3DMA·4H2O (CTGU-3) and [Zn33-OH)L2(H2O)3]·H2O (CTGU-4) have been synthesized under solvothermal conditions. CTGU-3 and CTGU-4 exhibit 3D microporous frameworks with flu and dia topologies and possess unique secondary building units [Zn53-H2O)2(RCO2)6] and [Zn33-OH)(RCO2)3], respectively. Such porous systems create a unique space or surface to accommodate Ag nanoparticles (Ag NPs), which could efficiently prevent Ag NPs from aggregation and leaching. In this work, two new Ag@Zn-MOF composites, denoted as Ag@CTGU, have been successfully fabricated through solution infiltration, for the reduction of nitrophenol. Compared with CTGU-4, CTGU-3 shows enhanced catalytic efficiency toward the reaction when it is used as a catalyst support of Ag NPs. Moreover, gas sorption and luminescence properties of two compounds were also investigated.

  18. Line Parameters of the PH_3 Pentad in the 4-5 μm Region

    NASA Astrophysics Data System (ADS)

    Devi, V. Malathy; Benner, D. Chris; Kleiner, I.; Sams, R. L.; Blake, T. A.; Brown, Linda R.; Fletcher, L. N.

    2012-06-01

    Line positions, intensities and line shape parameters are reported for four bands of phosphine between 2150 and 2400 cm-1 in order to improve the spectroscopic database for remote sensing of the giant planets. Knowledge of PH_3 in this spectral region is important for Cassini/VIMS exploration of dynamics and chemistry on Saturn, as well as for interpreting the near-IR data from Juno and ESA's proposed Jupiter mission. For this study, five high-resolution (0.0023 cm-1), high signal-to-noise (>2000) spectra of pure PH_3 were recorded at room temperature (298.2 K) with the Bruker IFS 125HR Fourier transform spectrometer at Pacific Northwest National Laboratory. Individual line parameters were retrieved by multispectrum fitting of all five spectra simultaneously. Positions and intensities were measured for over 3100 transitions. The rotational quantum numbers of measured lines go as high as J''=16 and K''=15 in the ν_3 and ν_1 bands; some lines of the weaker bands 2ν_4 and ν_2+ν_4 are also reported. The measured positions and intensities are compared to new theoretical calculations of the pentad. Lorentz self-broadened width and pressure-induced shift coefficients of many transitions were also obtained, along with speed dependence parameters. Line mixing coefficients were determined for several A+A- pairs of transitions for K''=3, 6, and 9. Research described in this paper was performed at the College of William and Mary and the Jet Propulsion Laboratory, California Institute of Technology, under contracts and cooperative agreements with the National Aeronautics and Space Administration. L. Fletcher acknowledges support from a Glasstone Science Fellowship. D. C. Benner, C. P. Rinsland, V. Malathy Devi, M. A. H. Smith and D. A. Atkins, JQSRT 53 (1995) 705-721.

  19. Volumetric Properties of the Mixture (+,-)-Methyl-1,3-dioxolan-2-one C4H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4523_V)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture (+,-)-Methyl-1,3-dioxolan-2-one C4H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4523_V)' providing data from direct measurement of low-pressure thermodynamic speed of sound at variable mole fraction and constant temperature, in the single-phase region(s).

  20. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  1. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  2. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  3. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  4. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  5. Methyl 4-{[6-(4-bromo­phen­yl)-3-oxo-2,3,4,5-tetra­hydro­pyridazin-4-yl]methyl}benzoate

    PubMed Central

    Bortoluzzi, Adailton J.; Souza, Luciana B. P.; Joussef, Antônio C.; Meyer, Emerson

    2011-01-01

    The structure of the title compound, C19H17BrN2O3, consists of two cyclic groups, viz. 4-(meth­oxy­carbon­yl)phenyl and 6-(4-bromo­phen­yl)-3-oxo-2,3,4,5-dihydro­pyridazin-4-yl, which are linked by a methyl­ene spacer. The pyridazine ring is twisted and the dihedral angle between its mean plane and that of the bromo­phenyl mean plane is 17.2 (2)°. The 4-(meth­oxy­carbon­yl)phenyl group shows a quasi-planar conformation, where the dihedral angle between the mean planes of the phenyl ring and carboxyl­ate ester group is 7.9 (4)°. Centrosymmetric inter­molecular N—H⋯O hydrogen bonds form dimers. These are linked by C—Br⋯O=C inter­actions [Br⋯O = 3.10 (1) Å] to form a one-dimensional polymeric structure running along the [10] direction. PMID:21754527

  6. 4,5-Substituted 3-Isoxazolols with Insecticidal Activity Act as Competitive Antagonists of Housefly GABA Receptors.

    PubMed

    Liu, Genyan; Ozoe, Fumiyo; Furuta, Kenjiro; Ozoe, Yoshihisa

    2015-07-22

    The insect GABA receptor (GABAR), which is composed of five RDL subunits, represents an important target for insecticides. A series of 4,5-disubstituted 3-isoxazolols, including muscimol analogues, were synthesized and examined for their activities against four splice variants (ac, ad, bc, and bd) of housefly GABARs expressed in Xenopus oocytes. Muscimol was a more potent agonist than GABA in all four splice variants, whereas synthesized analogues did not exhibit agonism but rather antagonism in housefly GABARs. The introduction of bicyclic aromatic groups at the 4-position of muscimol and the simultaneous replacement of the aminomethyl group with a carbamoyl group at the 5-position to afford six 4-aryl-5-carbamoyl-3-isoxazolols resulted in compounds that exhibited significantly enhanced antagonism with IC50 values in the low micromolar range in the ac variant. The inhibition of GABA-induced currents by 100 μM analogues was approximately 1.5-4-fold greater in the ac and bc variants than in the ad and bd variants. 4-(3-Biphenylyl)-5-carbamoyl-3-isoxazolol displayed competitive antagonism, with IC50 values of 30, 34, 107, and 96 μM in the ac, bc, ad, and bd variants, respectively, and exhibited moderate insecticidal activity against houseflies, with an LD50 value of 5.6 nmol/fly. These findings suggest that these 3-isoxazolol analogues are novel lead compounds for the design and development of insecticides that target the orthosteric site of housefly GABARs.

  7. Synthesis, in vitro cytotoxicity and radiosensitizing activity of novel 3-[(2,4-dinitrophenylamino)alkyl] derivatives of 5-fluorouracil.

    PubMed

    Khalaj, Ali; Abdi, Khosrou; Ostad, Seyed Nasser; Khoshayand, Mohammad Reza; Lamei, Navid; Nedaie, Hasan Ali

    2014-02-01

    Previously, it was reported that 3[3-(2,4-dinitrophenylamino)-propyl]-5-fluorouracil 8c unlike its components 5-fluorouracil (5-FU) 6 and 2,4-dinitroaniline 2 in HT-29 cells under aerobic conditions had no cytotoxicity but showed radiosensitizing activity. In this study several analogues of 8c differing in the number of linking methylene groups were prepared and tested for in vitro cytotoxicity and radiosensitizing activity under both aerobic and hypoxic conditions. Tethered compound 8a was prepared in one pot by the reaction of 5-FU 6 with paraformaldehyde and 2,4-dinitroaniline 2 in the presence of the concentrated hydrochloric acid, and compounds 8b-f were prepared by the reaction of N-(bromoalkyl)-2,4-dinitrobenzeneamines 5b-f with 1-(t-butoxycarbonyl)-5-fluorouracil 7 followed by hydrolysis of the protecting group. The cytotoxicity of the tested compounds were measured by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT), and propidium iodide (PI)-digitonin assays and values of sensitization enhancement ratio (SER) as a measure of the radiosensitizing activity were measured from radiation survival curves in the absence and presence of each sensitizer for 37% survival respectively. Results showed that tethered compounds 8a-f induced time- and concentration-dependent cytotoxicity under hypoxia but had no significant effect under aerobic conditions. These compounds also showed selective and concentration-dependent radiocytotoxicity under hypoxic conditions.

  8. Egg incubation position affects toxicity of air cell administered PCB 126 (3,3?4,4?,5- pentachlorobiphenyl) in chicken (Gallus domesticus) embryos

    USGS Publications Warehouse

    McKernan, M.A.; Rattner, B.A.; Hale, R.C.; Ottinger, M.A.

    2007-01-01

    The avian egg is used extensively for chemical screening and determining the relative sensitivity of species to environmental contaminants (e.g., metals, pesticides, polyhalogenated compounds). The effect of egg incubation position on embryonic survival, pipping, and hatching success was examined following air cell administration of polychlorinated biphenyl (PCB) congener 126 (3,3',4,4',5-pentachlorobiphenyl [PCB 126]; 500?2,000 pg/g egg) on day 4 of development in fertile chicken (Gallus gallus) eggs. Depending on dose, toxicity was found to be up to nine times greater in vertically versus horizontally incubated eggs. This may be due to enhanced embryonic exposure to the injection bolus in vertically incubated eggs compared to more gradual uptake in horizontally incubated eggs. Following air cell administration of PCB 126, horizontal incubation of eggs may more closely approximate uptake and toxicity that has been observed with naturally incorporated contaminants. These data have implications for chemical screening and use of laboratory data for ecological risk assessments.

  9. The Journal of the Society for Accelerative Learning and Teaching. (Volume 5, Numbers 3 through Volume 6, Number 4).

    ERIC Educational Resources Information Center

    Journal of the Society for Accelerative Learning and Teaching, 1981

    1981-01-01

    Numbers 3 and 4 of volume 5 and numbers 1 through 4 of volume 6 of the journal, spanning fall 1980 through winter 1981, include articles concerning the individualized study center; consciousness, psychology, and education; suggestive-accelerative learning and suggestopedia; creativity; brain lateralization; the Lozanov method; biofeedback and…

  10. Anti-human immunodeficiency virus activity of 3,4,5-tricaffeoylquinic acid in cultured cells of lettuce leaves.

    PubMed

    Tamura, Hirotoshi; Akioka, Takashi; Ueno, Koichi; Chujyo, Takeshi; Okazaki, Katsu-ichiro; King, Peter J; Robinson, W Edward

    2006-04-01

    3,4,5-Tricaffeoylquinic acid (TCQA) that is not found in intact plant of lettuce leaves was isolated from the cultured cells. The intact plant produced chicoric acid (dicaffeoyl tartaric acid: L-CCA) as well as chlorogenic acid (3-caffeoylquinic acid: 3-CQA) as the major metabolites. After subculturing of the cells for 40 days, the amount of 3,4,5-TCQA reached to 0.14 mg/g fresh weight. The inhibitory effect of 3,4,5-TCQA for human immunodeficiency virus (HIV) Type 1 integrase was assayed. Anti-HIV activity using HIV and MT-2 cells was 1.15 microM and IC(50) against HIV integrase was 0.063 microM whereas cell toxicity of this chemical was expressed as 5% death of all living cells to be 18.4 microM. The HIV inhibitory effect of 3,4,5-TCQA was the highest in values among L-CCA, and other dicaffeoylquinic acids. This data will provide a new possibility for creating a new drug design for HIV.

  11. Metabolism and disposition of a novel antineoplastic JS-38 (Benzamide, N-[4-(2,4-dimethoxyphenyl)-4,5-dihydro-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl]-3,5-bis (trifluoromethyl)-(9Cl)) in rats.

    PubMed

    Zhang, Hong; Liu, Quanhai; Fan, Tingting; Fang, Yu; Li, Ying; Wang, Guoping

    2012-03-01

    The metabolism and catabolism of a novel antineoplastic (ID code JS-38),Benzamide, N-[4-(2,4-dimethoxyphenyl)-4,5-dihydro-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl]-3,5-bis (trifluoromethyl)-(9Cl), were investigated in Wistar rats (3 female, 3 male). LC/UV, LC/MS, LC/MS/MS, NMR and acid hydrolysis methods showed that the metabolic process of JS-38 consists of a series of acetylation and glucoronation that form a metabolic product with a unique pharmacologic property of accelerating bone-marrow cell formation, and also showed a novel metabolic pathway of being acetylated and glucuronated in series.

  12. Synthesis and oxidation behavior of 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol, a multifunctional oxatocopherol-type antioxidant.

    PubMed

    Rosenau, Thomas; Potthast, Antje; Elder, Thomas; Lange, Thomas; Sixta, Herbert; Kosma, Paul

    2002-05-31

    2,4,5,7,8-Pentamethyl-4H-1,3-benzodioxin-6-ol (PBD, 1) is a novel 3-oxa-tocopherol-type stabilizer, which is obtained as a mixture of two diastereomers by condensation of trimethylhydroquinone with acetaldehyde in an acid-catalyzed reaction. The oxidation behavior of 1 is governed by the amount of water available. In aqueous media, 1 is oxidized by one oxidation equivalent to 2,5-dihydroxy-3,4,6-trimethylacetophenone (3) via 2-(1-hydroxyethyl)-3,5,6-trimethylbenzo-1,4-quinone (2). The acid-catalyzed conversion of 2 into 3 proceeds in solution with first-order kinetics with regard to 2 but works also in solid phase. Oxidation in the presence of just 1 equiv of water produces acetophenone 3 as well, but according to a different mechanism involving o-quinone methide 5 and styrene derivative 6, from which finally acetaldehyde is released. A [1,5]-sigmatropic proton shift from the C-4a methyl group to the exocyclic methylene group in 5 causes formation of 6, as demonstrated by labeling experiments. In addition, the presence of both intermediates was proven by hetero-Diels-Alder trapping reactions. In the absence of water, oxidation of 1 produces chromenone 10 via the intermediates 5 and 6 and chromanone 9, and oxidation of 9 to 10 is preferred to oxidation of starting material 1. When the formation of an exocyclic methylene group at C-4 is impossible as a result of structural prerequisites, as in the diphenyl derivative 12, the initially generated o-quinone methide 5 cannot form 6 but undergoes dimerization to spiro-compounds. The transformation of p-quinone 2 into acetophenone 3 might contribute to the chemistry of tocopherols oxidized at C-4, i.e., 4-hydroxy-alpha-tocopherol and 4-oxo-alpha-tocopherol, which have been proposed as precursors of natural vitamin E metabolites.

  13. Study of the rocky Intertidal communities of central and northern California: Years 3 and 4. Volume 4 of 5

    SciTech Connect

    Hardin, D.

    1990-08-01

    The study objectives are to describe seasonal and successional variation in rocky Intertidal community structure; determine the response of rocky Intertidal communities to natural and human-induced disturbances and correlate these responses with successional, seasonal, and latitudinal variation; and correlate life history information and oil toxicity data with data from this and other relevant studies. The Year III and IV report is for the third (1987) and fourth (1988) years of a five-year field experimental study investigating two biological assemblages, the Mytilus assemblage and the Endocladia/Mastocarpus papillatus assemblage, that are being studied at six sites along the California coast. Experimental treatments include clearing three plots in spring 1985 and three plots in fall 1985. Data from the program will be correlated with oil toxicity data and other studies to provide indications of the long term effects of an oil spill on rocky Intertidal communities. The report is volume 4 of a 5 volume set.

  14. Fast Hetero-Diels-Alder Reactions Using 4-Phenyl-1,2,4-Triazoline-3,5-Dione (PTAD) as the Dienophile

    ERIC Educational Resources Information Center

    Celius, Tevye C.

    2010-01-01

    A hetero-Diels-Alder reaction that proceeds rapidly and only requires a simple filtration to purify the product is presented. The dienophile, 4-phenyl-1,2,4-triazoline-3,5-dione (PTAD), is prepared by the heterogeneous oxidation of 4-phenylurazole by the bromenium ion, Br[superscript +], generated in situ by the oxidation of potassium bromide by…

  15. 5,5'-Bis(naphthalen-2-yl)-2,2'-bi(1,3,4-oxadiazole).

    PubMed

    Wang, Haitao; Jia, Xiaoshi; Qu, Songnan; Bai, Binglian; Li, Min

    2011-12-01

    The title mol-ecule, C(24)H(14)N(4)O(2), lies on an inversion centre and the asymmetric unit containg one half-mol-ecule. The naphthalene ring systems are twisted slightly with respect to the oxadiazole rings, making a dihedral angle of 1.36 (6)°. These mol-ecules are π-stacked along the crystallographic a axis, with an inter-planar distance of 3.337 (1) Å. Adjacent mol-ecules are slipped from the 'ideal' cofacial π-stack in both the long and short mol-ecular axis (the long mol-ecular axis is defined as the line through the naphthalene C atom in the 6-position and the mol-ecular center, the short mol-ecular axis is in the mol-ecular plane perpendicular to it). The slip distance along the long mol-ecular axis (S(1)) is 7.064 (1) Å, nearly a two-ring-length displacement. The side slip (S(2), along the short mol-ecular axis) is 1.159 (8) Å.

  16. Stark and Zeeman effect in the [18.6]3.5 - X(1)4.5 transition of uranium monofluoride, UF.

    PubMed

    Linton, C; Adam, A G; Steimle, T C

    2014-06-07

    High resolution spectra of the 0-0 band of the [18.6]3.5 - X(1)4.5 transition of uranium monofluoride, UF, obtained using a laser ablation spectrometer, showed a perturbation in the upper state. Examination of the Stark and Zeeman effects yielded permanent electric dipole moments of 2.01 and 1.88 D and magnetic g-factors of 3.28 and 3.26 for the ground and excited states, respectively. Both the dipole moment and g-factor of the ground state are in good agreement with ab initio calculations [I. O. Antonov and M. C. Heaven, J. Phys. Chem. A 117, 9684 (2013)]. The Zeeman effect results confirm that the ground state arises primarily from the U(+)(5f (3)7s(2 4)I(4.5))F(-) configuration and suggest several possible configurations for the upper state.

  17. 1-(3,5-Dinitro-1H-pyrazol-4-yl)-3-nitro-1H-1,2,4-triazol-5-amine (HCPT) and its energetic salts: highly thermally stable energetic materials with high-performance.

    PubMed

    Li, Chuan; Zhang, Man; Chen, Qishan; Li, Yingying; Gao, Huiqi; Fu, Wei; Zhou, Zhiming

    2016-11-28

    A novel energetic heat-resistant explosive, 1-(3,5-dinitro-1H-pyrazol-4-yl)-3-nitro-1H-1,2,4-triazol-5-amine (HCPT), has been synthesized along with its salts. An intensive characterization of the compounds is given, including (1)H and (13)C NMR spectroscopy, IR spectroscopy, and elemental analysis. The crystal structures of neutral HCPT (3), its triaminoguanidinium salt (10), 3,4,5-triamino-1,2,4-triazolium salt (12), and copper(ii) complex (16) were determined by single-crystal X-ray diffraction. The physicochemical properties of the compounds, such as density, thermal stability, and sensitivity towards impact and friction were evaluated; all energetic compounds exhibited excellent thermal stabilities with decomposition temperatures ranging from 215 °C to 340 °C, and high positive heats of formation between 622.8 kJ mol(-1) and 1211.7 kJ mol(-1). The detonation pressures and velocities for the energetic compounds were calculated using EXPLO5 (V6.01) based on experimental densities and calculated heats of formation, and the corresponding values were in the ranges of 26.5 GPa to 37.8 GPa and 8236 m s(-1) to 9167 m s(-1). Based on thermal stability values and energetic parameters, compounds 3 and 7 were superior to those of all of the commonly used heat-resistant explosives, which may find potential application as heat-resistant energetic materials.

  18. Bis(diethylenetriamine-kappa3N)nickel(II) 5-amino-1,3,4-thiadiazole-2-sulfonamidate chloride monohydrate.

    PubMed

    Liu-Gonzalez, M; Sanz-Ruiz, F; Chufán, E E; Pedregosa, J C; Borras-Tortonda, J

    2001-10-01

    In the X-ray crystal structure of the title complex, [Ni(C(4)H(13)N(3))(2)](C(2)H(3)N(4)O(2)S(2))Cl.H(2)O, the coordination polyhedron is composed of non-centrosymmetric [Ni(diethylenetriamine)(2)](2+) cations in which the triamine ligands coordinate to the metal centre as tridentate ligands in a facial position. The Ni(II) ions are linked to six N atoms in an octahedral arrangement, slightly compressed in one extreme. The sulfonamide behaves as a counter-ion instead of as a ligand. Important information about the deprotonated sulfonamide group conformation has been obtained.

  19. Convenient access to the anhydrous thorium tetrachloride complexes ThCl(4)(DME)(2), ThCl(4)(1,4-dioxane)(2) and ThCl(4)(THF)(3.5) using commercially available and inexpensive starting materials.

    PubMed

    Cantat, Thibault; Scott, Brian L; Kiplinger, Jaqueline L

    2010-02-14

    Anhydrous thorium tetrachloride complexes ThCl(4)(DME)(2), ThCl(4)(1,4-dioxane)(2), and ThCl(4)(THF)(3.5) have been easily accessed from inexpensive, commercially available reagents under mild conditions and serve as excellent precursors to a variety of thorium(iv) halide, alkoxide, amide and organometallic compounds.

  20. Epigenetic Determinants of CYP1A1 Induction by the Aryl Hydrocarbon Receptor Agonist 3,3',4,4',5-Pentachlorobiphenyl (PCB 126)

    PubMed Central

    Vorrink, Sabine U.; Hudachek, Danielle R.; Domann, Frederick E.

    2014-01-01

    Many enzymes involved in xenobiotic metabolism, including cytochrome P450 (CYP) 1A1, are regulated by the aryl hydrocarbon receptor (AhR). 3,3',4,4',5-Pentachlorobiphenyl (PCB 126) is a potent ligand for AhR and can thus induce the expression of CYP1A1. Interestingly, we observed that human carcinoma cell lines derived from different types of epithelial cells displayed divergent degrees of CYP1A1 induction after exposure to PCB 126. Since epigenetic mechanisms are known to be involved in cell type-specific gene expression, we sought to assess the epigenetic determinants of CYP1A1 induction in these carcinoma cell lines. In contrast to HepG2 hepatocarcinoma cells, HeLa cervical carcinoma cells showed significantly lower levels of CYP1A1 mRNA expression following PCB 126 exposure. Our results show that the two cell lines maintained differences in the chromatin architecture along the CYP1A1 promoter region. Furthermore, treatment with the epigenetic modifiers, trichostatin A (TSA) and 5-aza-2'-deoxycytidine (5-Aza-dC), significantly increased the expression of CYP1A1 after PCB 126 treatment in HeLa cells. However, we did not observe apparent differences in methylation levels or specific location of CpG DNA methylation between the two cell lines in the analyzed CYP1A1 promoter region. Taken together, our findings suggest that the differences in CYP1A1 expression between HepG2 and HeLa cells are due to differences in the chromatin architecture of the CYP1A1 promoter and thus establish a role of epigenetic regulation in cell-specific CYP1A1 expression. PMID:25116688

  1. Use of vibrational spectroscopy to study 2-[4-(N-dodecanoylamino)phenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole: A combined theoretical and experimental approach

    NASA Astrophysics Data System (ADS)

    Bee, Saba; Agarwal, Parag; Gupta, Archana; Tandon, Poonam

    2013-10-01

    Quantum chemical calculations of geometric structure and vibrational wavenumbers of 2-[4-(N-dodecanoylamino)phenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (AF51) were carried out by using density functional theory (DFT/B3LYP/6-311G(d,p) method. The fundamental vibrational modes were characterized depending on their potential energy distribution (PED). In order to predict the reactive sites for electrophilic and nucleophilic attacks of the title molecule, electrostatic potential surface has been plotted. The UV absorption spectrum was examined in chloroform solvent and compared with the calculated one in gas phase as well as in solvent environment using TD-DFT/ PCM approach. The 1H NMR spectra was recorded. Comparison between the experimental and the theoretical results is satisfactory. The thermodynamic properties of the title compound at different temperatures have been calculated. A relationship between molecular structural features, non-linear responses and hyperpolarizability of AF51 has been established using vibrational spectra with emphasis on the role of intramolecular charge transfer mechanism in such organic NLO materials.

  2. Two lead(II) 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate complexes exhibiting different topologies and fluorescent properties

    NASA Astrophysics Data System (ADS)

    Chen, Zilu; Yan, Jiehua; Xing, Huihui; Zhang, Zhong; Liang, Fupei

    2011-05-01

    The reactions of PbCl 2 with 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (H 3iso) gave two complexes [Pb(H 2iso) 2(H 2O)] n ( 1) and [Pb(Hiso)(H 2O)] n ( 2), which were characterized by IR spectroscopy, elemental analysis, thermogravimetric analysis, powder X-ray diffraction and single crystal X-ray diffraction analysis. The two complexes display different topologies. 1 shows a three-dimensional framework with the Schläfli symbol (4.8 5)(4.8 2) no matter if the weak Pb-O bonds are included or not. However, 2 presents a 3,3-connected two-dimensional sheet with the Schläfli symbol (4.8 2)(4.8 2) based on the calculation of only the normal Pb-O bonds and a 5,5-connected 3D network with the Schläfli symbol (4 15.6 4)(4 4.6 8.8 2) when the weak Pb-O bonds are also included. The fluorescent studies reveal an emission attributed to intraligand emission for 1 and an emission assigned to LMCT for 2.

  3. Assessment of cytotoxicity of carbon nanoparticles using 3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2H-tetrazolium (MTS) cell viability assay.

    PubMed

    Schrand, Amanda M; Lin, Jonathan B; Hussain, Saber M

    2012-01-01

    Ever since the discovery of carbon nanotubes, there has been an increasing interest in technologies that rely upon these incredibly small particles for their unique properties. However, assessment of their biological consequences has been riddled with assay limitations. Here, we describe application of a 3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2H-tetrazolium cell viability assay to study cytotoxicity of various carbon-based nanomaterials on cells and discuss some pitfalls of this method.

  4. Facile synthesis of SSR180575 and discovery of 7-chloro-N,N,5-trimethyl-4-oxo-3(6-[18F]fluoropyridin-2-yl)-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetamide, a potent pyridazinoindole ligand for PET imaging of TSPO in cancer

    PubMed Central

    Cheung, Yiu-Yin; Nickels, Michael L.; Tang, Dewei; Buck, Jason R.

    2014-01-01

    A novel synthesis of the translocator protein (TSPO) ligand 7-chloro-N,N,5-trimethyl-4-oxo-3-phenyl-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetamide (SSR180575, 3) was achieved in four steps from commercially available starting materials. Focused structure−activity relationship development about the pyridazinoindole ring at the N3 position led to the discovery of 7-chloro-N,N,5-trimethyl-4-oxo-3(6-fluoropyridin-2-yl)-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetamide (14), a novel ligand of comparable affinity. Radiolabeling with fluorine-18 (18F) yielded 7-chloro-N,N,5-trimethyl-4-oxo-3(6-[18F]fluoropyridin-2-yl)-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetamide (18F-14) in high radiochemical yield and specific activity. In vivo studies of [18F]-14 revealed this agent as a promising probe for molecular imaging of glioma. PMID:25172419

  5. 1,5-Bis(4-chloro­phen­yl)-3-[4-(dimethyl­amino)phen­yl]pentane-1,5-dione

    PubMed Central

    Lei, Xinyou; Bai, Xiaohua

    2009-01-01

    In the title mol­ecule, C25H23Cl2NO2, the central benzene ring forms dihedral angles of 81.88 (7) and 89.22 (7)° with the two 4-chloro­phenyl fragments. The crystal packing exhibits weak inter­molecular C—H⋯O hydrogen bonds and π–π inter­actions [centroid–centroid distance 3.724 (3) Å]. PMID:21582177

  6. 3-(4-Chloro-phenyl-diazen-yl)-1-methyl-1,4,5,6-tetra-hydro-pyridine.

    PubMed

    Meneghetti, Fiorella; Bombieri, Gabriella; Tonelli, Michele

    2008-06-19

    The title compound, C(12)H(14)ClN(3), represents the planar azoenamine tautomer. The benzene ring forms a dihedral angle of 2.5 (1)° with the azoenamine group. Electron delocalization is indicated by the values of the bond lengths in the chain. The tetra-hydro-pyridine ring adopts a half-chair conformation and the dihedral angle between the least-squares plane defined by the five coplanar C atoms and the azoenamine unit is 2.0 (1)°, while the envelope-flap C atom lies out of this plane by 0.579 (2) Å. The mol-ecular packing is governed by van der Waals inter-actions through the stacking of adjacent mol-ecules, resulting in a two-dimensional sheet structure.

  7. Development of lightweight graphite/polyimide sandwich panels, phases 3, 4 and 5

    NASA Technical Reports Server (NTRS)

    Merlette, J. B.

    1972-01-01

    Work performed in the last three phases of the program included: (1) face sheet processing; (2) honeycomb core manufacture; (3) face sheet-to-core bonding development; and (4) sandwich panel fabrication and testing. Resin cure studies were a major portion of this effort since processing problems traced to the polyimide matrix resin had to be resolved before quality core and face sheets could be fabricated. Honeycomb core fabrication and testing were conducted by Hexcel Corporation. A total of four graphite/polyimide resin composite cores were fabricated, tested, and reported. Two sandwich panels weighing .48 and .58 lb/sq ft, respectively were designed and fabricated which meet the support structure loads for the shuttle orbiter thermal protection system.

  8. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  9. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  10. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  11. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  12. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  13. Thermal Stability and Humidity Resistance of ScTaO4 Modified (K0.5Na0.5)NbO3 Ceramics

    NASA Astrophysics Data System (ADS)

    Zheng, Li-Mei; Wang, Jin-Feng; Wang, Chun-Ming; Wu, Qing-Zao; Zang, Guo-Zhong

    2009-12-01

    Lead-free (Na0.5K0.5)NbO3-xmol% ScTaO4 (x = 0-1.5) ceramics are prepared using the conventional solid-state reaction method and their properties are investigated in detail. The results indicate that the piezoelectric properties and density are improved by the introduction of ScTaO4. Due to the high orthorhombic-tetragonal phase transition temperature TO-T (around 200° C), stable piezoelectric properties against temperature are obtained. In a wide temperature range of 15-160° C, kp of the (Na0.5K0.5)NbO3-0.5 mol% ScTaO4 ceramic remains almost unchanged and d31 increases slightly from 59 pC/N to 71 pC/N. The deliquescent problem is effectively solved by the addition of ScTaO4. The piezoelectric properties of ScTaO4 modified (Na0.5K0.5)NbO3 ceramics show no obvious reduction and dielectric loss increases slightly after 120 h of immersion. From the analysis, it is suggested that the density is an important factor that improves the humidity resistance of the specimens.

  14. Synthesis of New N(1)-Substituted-5-aryl-3-(3,4,5-trimethoxyphenyl)-2-pyrazoline Derivatives as Antitumor Agents Targeting the Colchicine Site on Tubulin.

    PubMed

    Elmeligie, Salwa; Khalil, Nadia Abdalla; Ahmed, Eman Mohamed; Emam, Soha Hussein; Zaitone, Sawsan Abo-Bakr

    2016-01-01

    A series of pyrazoline derivatives 2a-e, 3a-e and 4a-e structurally related to combretastatin A4 (CA-4) were synthesized and characterized by spectroscopic means and elemental analyses. In these compounds, the cis double bond of CA-4 was replaced with the pyrazoline ring aiming to enhance the cytotoxic effects displayed by CA-4 and to prevent the cis/trans isomerization that is associated with inactivation of CA-4. The cytotoxic activity of all new compounds was investigated in vitro against MCF-7 and HCT-116 cell lines. The inhibition of tubulin polymerization by the most active compounds 3d, 4a and e was evaluated. The cytotoxicity of 4e was correlated with induction of apoptosis and caspase-3 activation in vitro thus indicating the apoptotic pathway of anticancer effect of these compounds. Furthermore, in vivo evaluation of the synthesized compounds was carried out against Ehrlich's ascites carcinoma (EAC) solid tumor grown in mice. Compounds 2c, 3a and e showed significant reduction in tumor weight, and about 2-4 fold increase in caspase-3 expression.

  15. OL3, a novel low-absorbed TGR5 agonist with reduced side effects, lowered blood glucose via dual actions on TGR5 activation and DPP-4 inhibition

    PubMed Central

    Ma, Shan-yao; Ning, Meng-meng; Zou, Qing-an; Feng, Ying; Ye, Yang-liang; Shen, Jian-hua; Leng, Ying

    2016-01-01

    Aim: TGR5 agonists stimulate intestinal glucagon-like peptide-1 (GLP-1) release, but systemic exposure causes unwanted side effects, such as gallbladder filling. In the present study, linagliptin, a DPP-4 inhibitor with a large molecular weight and polarity, and MN6, a previously described TGR5 agonist, were linked to produce OL3, a novel low-absorbed TGR5 agonist with reduced side-effects and dual function in lowering blood glucose by activation of TGR5 and inhibition of DPP-4. Methods: TGR5 activation was assayed in HEK293 cells stably expressing human or mouse TGR5 and a CRE-driven luciferase gene. DPP-4 inhibition was assessed based on the rate of hydrolysis of a surrogate substrate. GLP-1 secretion was measured in human enteroendocrine NCI-H716 cells. OL3 permeability was tested in Caco-2 cells. Acute glucose-lowering effects of OL3 were evaluated in ICR and diabetic ob/ob mice. Results: OL3 activated human and mouse TGR5 with an EC50 of 86.24 and 17.36 nmol/L, respectively, and stimulated GLP-1 secretion in human enteroendocrine NCI-H716 cells (3–30 μmol/L). OL3 inhibited human and mouse DPP-4 with IC50 values of 18.44 and 69.98 μmol/L, respectively. Low permeability of OL3 was observed in Caco-2 cells. In ICR mice treated orally with OL3 (150 mg/kg), the serum OL3 concentration was 101.10 ng/mL at 1 h, and decreased to 13.38 ng/mL at 5.5 h post dose, confirming the low absorption of OL3 in vivo. In ICR mice and ob/ob mice, oral administration of OL3 significantly lowered the blood glucose levels, which was a synergic effect of activating TGR5 that stimulated GLP-1 secretion in the intestine and inhibiting DPP-4 that cleaved GLP-1 in the plasma. In ICR mice, oral administration of OL3 did not cause gallbladder filling. Conclusion: OL3 is a low-absorbed TGR5 agonist that lowers blood glucose without inducing gallbladder filling. This study presents a new strategy in the development of potent TGR5 agonists in treating type 2 diabetes, which target to the

  16. CHARACTERISTICS AND TOXICITY OF THE DRINKING WATER DISINFECTION BY-PRODUCT 3-CHLORO-4(DICHLOROMETHYL)-5-HYDROXY-2[5H]-FURANONE (MX) TO MEDAKA (ORYZIAS LATIPES)

    EPA Science Inventory

    The compound 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone, also known as MX, is a by-product of wood pulp manufacture and a contaminant of chlorinated drinking and sewage water. MX has recently been shown to be carcinogenic to rodents. However, no data exist for its effec...

  17. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, Alexander R.; Pagoria, Philip F.; Schmidt, Robert D.

    1996-01-01

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from --H, or --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB of 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide. in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  18. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, A.R.; Pagoria, P.F.; Schmidt, R.D.

    1996-10-29

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown within where X, Y, and Z are each independently selected from --H, or --NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB, or 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide, in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulfoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  19. Atypical Antidepressant Activity of 3,4-Bis(3,4-Dimethoxyphenyl) Furan-2,5-Dione Isolated from Heart Wood of Cedrus deodara, in Rodents.

    PubMed

    Kumar, Nitesh; Dhayabaran, Daniel; Nampoothiri, Madhavan; Nandakumar, Krishnadas; Puratchikody, A; Lalani, Natasha; Dawood, Karima; Ghosh, Aanesha

    2014-10-01

    Cedrus deodara (Pinaceae) has been used traditionally in Ayurveda for the treatment of central nervous system disorders. 3,4-bis(3,4-dimethoxyphenyl)furan-2,5-dione (BDFD) was isolated from heart wood of Cedrus deodara and was shown to have antiepileptic and anxiolytic activity. Thus, the present study was aimed to explore its anti-depressant effect and to correlate the effect with serotonin and nor adrenaline levels of brain. Albino mice were used as experimental animal. Animals were divided in to three groups; vehicle control, imipramine (30 mg/kg i.p.), BDFD (100 mg/kg i.p.). Tail suspension test (TST) and forced swim test (FST) was performed to evaluate antidepressant effect of BDFD. BDFD (100 mg/kg, i.p.) showed a significant decrease in immobility time when subjected to FST whereas immobility time was not significantly altered in TST. BDFD treatment increased serotonin and noradrenaline levels in the brain which is indicative of BDFD having possible atypical antidepressant action.

  20. Encapsulation of 4-hydroxy-3-methoxy benzoic acid and 4-hydroxy-3,5-dimethoxy benzoic acid with native and modified cyclodextrins.

    PubMed

    Rajendiran, N; Jude Jenita, M

    2015-02-05

    Inclusion complex formation of 4-hydroxy-3-methoxybenzoic acid (HMBA) and 4-hydroxy-3,5-dimethoxybenzoic acid (HDMBA) with α-CD, β-CD, HP-α-CD and HP-β-CD were studied by absorption, steady state fluorescence, time resolved fluorescence, FT-IR, (1)H NMR and molecular modeling methods. The effect of the CDs with HMBA and HDMBA were studied in pH∼1, pH∼7 and pH∼10 buffer solutions. The study revealed that both hydroxybenzoic acids formed 1:1 complex with the four CDs. The theoretical values suggest that both guests are partially encapsulated into the CDs cavity. The hydroxy group is present in the interior part of the CD cavity and carboxyl group is present in the hydrophilic part of the CD cavity. Molecular modeling studies proved that (i) the negative Gibbs energy and enthalpy changes for the inclusion complexes indicated that the formation of these complexes were spontaneous and exothermic, (ii) hydrogen bonding interactions played a major role in the inclusion process, (iii) the dipole moment values for guests increased when they entered into the CDs cavities which is an indication of the increase of the polarity and the formation of complex and (iv) differences in binding energy and enthalpy change suggest that the β-CD formed more stable complex than α-CD.

  1. Encapsulation of 4-hydroxy-3-methoxy benzoic acid and 4-hydroxy-3,5-dimethoxy benzoic acid with native and modified cyclodextrins

    NASA Astrophysics Data System (ADS)

    Rajendiran, N.; Jude Jenita, M.

    2015-02-01

    Inclusion complex formation of 4-hydroxy-3-methoxybenzoic acid (HMBA) and 4-hydroxy-3,5-dimethoxybenzoic acid (HDMBA) with α-CD, β-CD, HP-α-CD and HP-β-CD were studied by absorption, steady state fluorescence, time resolved fluorescence, FT-IR, 1H NMR and molecular modeling methods. The effect of the CDs with HMBA and HDMBA were studied in pH ∼ 1, pH ∼ 7 and pH ∼ 10 buffer solutions. The study revealed that both hydroxybenzoic acids formed 1:1 complex with the four CDs. The theoretical values suggest that both guests are partially encapsulated into the CDs cavity. The hydroxy group is present in the interior part of the CD cavity and carboxyl group is present in the hydrophilic part of the CD cavity. Molecular modeling studies proved that (i) the negative Gibbs energy and enthalpy changes for the inclusion complexes indicated that the formation of these complexes were spontaneous and exothermic, (ii) hydrogen bonding interactions played a major role in the inclusion process, (iii) the dipole moment values for guests increased when they entered into the CDs cavities which is an indication of the increase of the polarity and the formation of complex and (iv) differences in binding energy and enthalpy change suggest that the β-CD formed more stable complex than α-CD.

  2. Synthesis and characterization of 5-bis(benzyl thio)-1, 3, 4-thiadiazole complexes with fac-ReBr3(CO) 32-

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Reactions of 2,5-bis(benzylthio)-1,3,4-thiadiazole (Compound 1) with a common organometallic rhenium starting material [NEt4]2[fac-[Re(I)Br3(CO)3] yielded two distinct types of complexes. Both complexes coordinate only through the nitrogen of the thiadiazole ring. Reaction of Compound 1 with the rhe...

  3. Heavily Cr3+-modified Li4Ti5O12: An advanced anode material for rechargeable lithium-ion batteries

    NASA Astrophysics Data System (ADS)

    Lin, Chunfu; Liang, Guisheng; Gao, Jinxiang; Deng, Shengjue; Lin, Shiwei; Li, Jianbao

    2016-11-01

    Heavily Cr3+-modified Li4Ti5O12 powders with a designed nominal composition of Li3Cr7Ti2O16 have been prepared by one-step solid-state reaction. X-ray diffraction (XRD) combined with Rietveld refinement indicates that these powders contain 96.5wt.% spinel Li0.759Cr1.724Ti0.517O4 and 3.5wt.% Cr2O3. Due to the combination of Ti3+/Ti4+ and Cr2+/Cr3+ redox couples in Li0.759Cr1.724Ti0.517O4 and the existence of Cr2O3, the composite exhibits a large first-cycle discharge capacity of 315mAhṡg-1 at a small current density of 62.5mAṡg-1. Li0.759Cr1.724Ti0.517O4 shows an improved Li+ ion diffusion coefficient and electronic conductivity, respectively arising from the small O2- ion fractional coefficient and unpaired 3d electrons in Cr3+ ions. The majority of Cr2O3 is reduced to Cr after the first two lithiation processes, which benefits the electrical conduction between the Li0.759Cr1.724Ti0.517O4 particles. Consequently, the composite exhibits a good rate performance and cyclability. Its capacity at 1000mAṡg-1 is as large as 141mAhṡg-1 with large retention of 90.1% after 100 cycles.

  4. Adsorption-desorption of 2,4,6-trinitrotoluene and hexahydro-1,3,5-trinitro-1,3,5-triazine in soils

    SciTech Connect

    Xue, S.K.; Selim, H.M.; Iskandar, I.K.

    1995-11-01

    This study studied the adsorption-desorption behavior of TNT (2, 4, 6-trinitrotoluene) and RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) in a bentonite/sand reference material (Swy-1 montmorillonite clay mixed with acid-washed sand) and two selected soils (Norwood and Kolin). Release of TNT,RDX, and other compounds from a contaminated soil obtained from the Louisiana Army Ammunition Plant (AAP) site was also investigated. The kinetics of TNT and RDX retention were measured using batch methods for a range of input concentrations. For RDX, the adsorption isotherms were distinctly linear. The TNT adsorption isotherm for bentonite/sand mixture appeared linear and was described equally well using linear, Freundlich, Langmuir, and a modified Langmuir model. For the Norwood and Kolin soils, TNT adsorption isotherms exhibited distinct nonlinearity and the Freundlich model provided the best fit. As indicated by the K{sub d} values, TNT exhibited stronger retention or affinity to all soils and the bentonite/sand mixture than for RDX. The RDX retention data indicated little time-dependent behavior. The TNT retention data indicated a continued decrease in TNT concentration with time in the Norwood and Kolin soils. This was possibly caused by the formation and subsequent adsorption of transformation products because transformation products, such as amino nitro toluene compounds, were identified during batch experiments. For the bentonite/sand mixture, TNT retention was rapid initially and reached apparent equilibrium within 1 day. Unlike Kolin and Norwood soils, there was no hysteretic behavior of TNT adsorption-desorption by the bentonite/sand mixture and a mass balance suggested fully reversible retention mechanisms. 15 refs., 13 figs., 2 tabs.

  5. In vivo metabolism of N-phenyl-N'-(3,5-dimethylpyrazole-4-yl) thiourea in rats.

    PubMed

    Kaymakcioğlu, Bedia Koçyiğit; Rollas, Sevim; Kartal-Aricioğlu, Feyza

    2003-01-01

    Thiourea derivatives have been shown to posses several biological activities. Therefore a series of N-substituted -N'-(3,5-di/1,3,5trimethylpyrazole-4-yl)thioureas were synthesized and the antitubercular and anticonvulsant activities were studied. Among the new compounds, N-phenyl-N'-(3,5-dimethylpyrazole4-yl)thiourea (S) was demonstrated to have remarkable anticonvulsant activity. In this study, S was selected as a model compound and the in vivo metabolic pathway in rats was investigated. The substrate was given intraperitoneally (50 mg/kg) and blood samples were collected at 0, 1, 2, 4, 8, 12, 24 and 48 h. The substrate and its potential metabolites were separated using HPLC on reverse phase system. The substrate was detected at all times with small quantity of metabolites.

  6. Synthesis and evaluation of in vitro antioxidant properties of novel 2,5-disubstituted 1,3,4-oxadiazoles.

    PubMed

    Lakshmi Ranganatha, V; Khanum, Shaukath Ara

    2014-01-01

    2,5-Disubstituted 1,3,4-oxadiazole compounds are one of the most attractive heterocyclic compounds for researchers due to their biological activities. In the undertaken research, a number of potential 2,5-disubstituted 1,3,4-oxadiazole analogues were synthesized through multi step reaction and characterized by FT-IR, 1H NMR, mass spectra, and also by elemental analysis. Further benzophenone tagged indole acetohydrazides and 2,5-disubstituted 1,3,4-oxadiazoles were evaluated for antioxidant potential, through different in vitro models such as DPPH, nitric oxide and hydrogen peroxide methods. In the series of compounds some of them had shown good to moderate in vitro antioxidant potential compare to the standard drug ascorbic acid in all the above three methods.

  7. A π-stacked chain of hydrogen-bonded dimers in 3-tert-butyl-1-(4-chlorophenyl)-4-phenylindeno[1,2-b]pyrazolo[4,3-e]pyridin-5(1H)-one and a π-stacked sheet of hydrogen-bonded chains in 3-tert-butyl-1-(4-chlorophenyl)-4-(4-methoxyphenyl)indeno[1,2-b]pyrazolo[4,3-e]pyridin-5(1H)-one.

    PubMed

    Portilla, Jaime; Lizarazo, Carolina; Cobo, Justo; Glidewell, Christopher

    2011-12-01

    In 3-tert-butyl-1-(4-chlorophenyl)-4-phenylindeno[1,2-b]pyrazolo[4,3-e]pyridin-5(1H)-one, C(29)H(22)ClN(3)O, (I), inversion-related pairs of molecules are linked by C-H...O hydrogen bonds to form R(2)(2)(18) dimers, which are themselves linked into a chain by a π-π stacking interaction between inversion-related pairs of molecules. In 3-tert-butyl-1-(4-chlorophenyl)-4-(4-methoxyphenyl)indeno[1,2-b]pyrazolo[4,3-e]pyridin-5(1H)-one, C(30)H(24)ClN(3)O(2), (II), which crystallizes in the space group P-1, with Z' = 2 and with different orientations for the methoxy groups in the two independent molecules, a combination of C-H···O and C-H···π(arene) hydrogen bonds links the molecules into chains of rings, which are further linked into sheets by a π-π stacking interaction.

  8. Crystal structure and dielectric properties of aurivillius phases A 0.5Bi4.5 B 0.5Ti3.5O15 ( A = Na, Ca, Sr, Pb; B = Cr, Co, Ni, Fe, Mn, Ga)

    NASA Astrophysics Data System (ADS)

    Vlasenko, V. G.; Zubkov, S. V.; Shuvaeva, V. A.; Abdulvakhidov, K. G.; Shevtsova, S. I.

    2014-08-01

    New polycrystalline Bi-containing layered perovskite-like oxides having the Aurivillius phase (AP) structure with the general formula A 0.5Bi4.5 B 0.5Ti3.5O15 ( A = Na, Ca, Sr, Pb; B = Cr, Co, Ni, Fe, Mn, Ga) have been synthesized. The unit cell parameters of the synthesized compounds have been determined by X-ray powder diffraction. All studied APs crystallize in the orthorhombic system (space group A21 am (36)). The degree of distortion of AP unit cells has been analyzed based on the obtained structural parameters. The temperature dependences of the permittivity have been measured and the Curie temperatures have been determined for all the samples. The significant difference in the values of the permittivity maxima for APs Sr0.5Bi4.5Co0.5Ti3.5O15 and Sr0.5Bi4.5Ni0.5Ti3.5O15 has been interpreted based on the electron microscopy data and explained by substantial changes in the porosity and crystal grain sizes of these ceramic samples.

  9. Near-ultraviolet absorption spectra and crystal-field analysis of Gd3+ in Na3[Gd(C4H4O5)3].2NaClO4.6H2O

    NASA Astrophysics Data System (ADS)

    Stephens, Eileen M.; Metcalf, David H.; Berry, Mary T.; Richardson, F. S.

    1991-11-01

    Optical absorption spectra between 32 000 and 41 000 cm-1 are reported for Gd3+ in trigonal Na3[Gd(oxydiacetate)3].2NaClO4.6H2O at temperatures between 10 and 298 K. Fifty-eight of the 63 crystal-field levels split out of the 6PJ(J=7/2, 5/2, and 3/2), 6IJ(J=7/2, 9/2, 17/2, 11/2, 15/2, and 13/2), and 6DJ(J=9/2, 1/2, 7/2, 3/2, and 5/2) multiplets of the Gd3+ 4f7 electronic configuration are located and assigned from the low-temperature spectra, and these energy levels are analyzed in terms of a parametrized Hamiltonian that reflects D3 site symmetry at the Gd3+ ions. Parametric fits of calculated to empirical-energy-level data yield a rms deviation of 6.3 cm-1 (between calculated and observed energies). Eigenvectors of the parametrized Hamiltonian are used in calculations of oscillator strengths for all transitions that originate from the 8S7/2 (ground) multiplet and terminate on crystal-field levels of the 6PJ, 6IJ, and 6DJ multiplet manifolds. Spectra simulations based on these calculated oscillator strengths are presented, and comparisons between the simulated spectra and experimentally observed spectra show excellent agreement with respect to intensity distributions both within and between the various multiplet-to-multiplet transition manifolds. Variable-temperature absorption measurements carried out between 10 and 298 K showed only very small changes in J-multiplet baricenter energies, crystal-field-splitting energies (within J-multiplet manifolds), and transition intensity distributions. Disparities between the energy-level structure deduced in the present study and that proposed in another recently published study of Na3[Gd(oxydiacetate)3].2NaClO4.6H2O [Phys. Rev. B 41, 10 911 (1990)] are discussed. This previous study of Kundu, Banerjee, and Chowdhury was based on two-photon luminescence excitation measurements that have special significance for elucidating two-photon-absorption intensity mechanisms of 4f-4f transitions in noncentrosymmetric lanthanide

  10. The molecular structure of the phosphate mineral beraunite Fe(2+)Fe5(3+)(PO4)4(OH)54H2O--a vibrational spectroscopic study.

    PubMed

    Frost, Ray L; López, Andrés; Scholz, Ricardo; Xi, Yunfei; Lana, Cristiano

    2014-07-15

    The mineral beraunite from Boca Rica pegmatite in Minas Gerais with theoretical formula Fe(2+)Fe5(3+)(PO4)4(OH)54H2O has been studied using a combination of electron microscopy with EDX and vibrational spectroscopic techniques. Raman spectroscopy identifies an intense band at 990 cm(-1) and 1011 cm(-1). These bands are attributed to the PO4(3)(-) ν1 symmetric stretching mode. The ν3 antisymmetric stretching modes are observed by a large number of Raman bands. The Raman bands at 1034, 1051, 1058, 1069 and 1084 together with the Raman bands at 1098, 1116, 1133, 1155 and 1174 cm(-1) are assigned to the ν3 antisymmetric stretching vibrations of PO4(3-) and the HOPO3(2-) units. The observation of these multiple Raman bands in the symmetric and antisymmetric stretching region gives credence to the concept that both phosphate and hydrogen phosphate units exist in the structure of beraunite. The series of Raman bands at 567, 582, 601, 644, 661, 673, and 687 cm(-1) are assigned to the PO4(3-) ν2 bending modes. The series of Raman bands at 437, 468, 478, 491, 503 cm(-1) are attributed to the PO4(3-) and HOPO3(2-) ν4 bending modes. No Raman bands of beraunite which could be attributed to the hydroxyl stretching unit were observed. Infrared bands at 3511 and 3359 cm(-1) are ascribed to the OH stretching vibration of the OH units. Very broad bands at 3022 and 3299 cm(-1) are attributed to the OH stretching vibrations of water. Vibrational spectroscopy offers insights into the molecular structure of the phosphate mineral beraunite.

  11. Cytosolic free Ca2+ oscillations induced by diadenosine 5',5"'-P1,P3-triphosphate and diadenosine 5',5"'-P1,P4-tetraphosphate in single rat hepatocytes are indistinguishable from those induced by ADP and ATP respectively.

    PubMed

    Green, A K; Cobbold, P H; Dixon, C J

    1995-09-01

    Diadenosine 5',5"'-P1,P3-triphosphate (Ap3A) and diadenosine 5',5"'-P1,P4-tetraphosphate (Ap4A) induce distinctive patterns of [Ca2+]i oscillations in single rat hepatocytes. We show here that [Ca2+]i oscillations induced by Ap3A and ADP are indistinguishable and that [Ca2+]i oscillations induced by Ap4A closely resemble those induced by ATP. These similarities embrace the following: (1) ADP and Ap3A invariably induce [Ca2+]i transients of short duration (approx. 9 s). Ap4A, like ATP, can induce, depending upon the individual cell, either transients of short duration (approx. 9 s), transients of much longer duration or a mixture of short and long transients within a single response. We show here that the pattern of oscillations induced by Ap4A is similar to that induced by ATP in the same hepatocyte. (2) Elevated intracellular cyclic AMP concentration modulates Ap3A-induced transients, like ADP-induced transients, through an increase in both the peak [Ca2+]i and the frequency of the transients. In contrast, Ap4A-induced transients, like ATP-induced transients, develop an increased duration or a sustained rise in [Ca2+]i, with no rise in peak [Ca2+]i. (3) Ap3A-induced transients, like ADP-induced transients, are abolished by low concentrations of the phorbol ester 4 beta-phorbol 12,13-dibutyrate (PDB; 5-10 nM), whereas long Ap4A-induced transients, like long ATP-induced transients, are refractory to high concentrations of PDB (100 nM). We propose that the [Ca2+]i oscillations induced in rat hepatocytes by Ap3A are mediated by the same purinoceptor that mediates the effects of ADP, whereas the oscillations induced by Ap4A are mediated by the same purinoceptor(s) that mediate the effects of ATP.

  12. Structural incorporation of As5+ into rhomboclase ((H5O2)Fe3+(SO4)2 · 2H2O) and (H3O)Fe(SO4)2.

    PubMed

    Bolanz, Ralph M; Göttlicher, Jörg; Steininger, Ralph; Wieczorek, Arkadiusz

    2016-03-01

    Iron sulfates represent an essential sink for the toxic element arsenic in arid and semi-arid mining areas with high evaporation rates. Information about the structural incorporation of As(5+) in iron sulfates, however, remains scarce. Here we present evidence for the heterogeneous substitution of S(6+) by As(5+) in the crystal structure of rhomboclase ((H5O2)Fe(3+)(SO4)2 · 2H2O) and its dehydration product (H3O)Fe(SO4)2. Rhomboclase (Rhc) was synthesized in the presence of As(5+) with molar As/Fe ratios of 0, 0.25, 0.5, 0.75 and 1.0, resulting in As loads of 0.0, 0.93, 1.44, 1.69 and 1.87 wt.%, respectively. The unit cell parameters of Rhc increase from 9.729(6), 18.303(2), and 5.432(1) Å for a, b, and c, to 9.745(9), 18.332(5), and 5.436(8) Å when Rhc is crystallized at a molar As/Fe ratio of 1. Simultaneously, the crystallite size decreased from 304 to 176 nm. In situ dehydration of Rhc to (H3O)Fe(SO4)2, investigated by powder X-ray diffraction, shows that Rhc starts to dehydrate at 76 °C, which is completed at 86 °C. The presence of As(5+) does not impact the start or end temperatures of Rhc dehydration but does accelerate the dehydration. X-ray absorption fine structure spectroscopy (EXAFS) reveals that S(6+), in the Rhc and (H3O)Fe(SO4)2 structure, is replaced by As(5+), while the polymerization of AsO4-tetrahedra and FeO6-octahedra during the formation of (H3O)Fe(SO4)2 results in a strong distortion of the AsO4-tetrahedron.

  13. 4,4-Dimethyl-2-[3-nitro-2-phenyl-1-(phenyl­sulfan­yl)prop­yl]-4,5-dihydro-1,3-oxazole

    PubMed Central

    Caracelli, Ignez; Zukerman-Schpector, Julio; Villar, José A. F. P.; Oliveira, Alfredo R. M.; Tiekink, Edward R. T.

    2012-01-01

    In the title compound, C20H22N2O3S, the oxazoline ring is planar (r.m.s. deviation = 0.045 Å) and forms dihedral angles of 47.24 (8) and 10.11 (8)° with the S- and C-bound phenyl rings, respectively. The nitro group lies to the same side of the mol­ecule as the oxazoline ring but is orientated so as not to inter­act with the ring. Linear supra­molecular chains along [010] are formed via C—H⋯O and C—H⋯S contacts. Chains are consolidated into a three-dimensional architecture by C—H⋯π and van der Waals inter­actions. PMID:22606161

  14. catena-Poly[[chloridocopper(II)]bis­(μ-3,3′,5,5′-tetra­methyl-4,4′-methylene­dipyrazole)[chloridocopper(II)]-di-μ-chlorido

    PubMed Central

    Wang, Zhi-Min

    2008-01-01

    In the title compound, [Cu2Cl4(C11H16N4)]n, the Cu atom is coordinated by two N atoms of two 3,3′,5,5′-tetra­methyl-4,4′-methyl­enedipyrazole (H2mbdpz) ligands, two bridging Cl atoms and one terminal Cl atom, forming a square-pyramidal geometry. The bridging Cl atoms and the bridging H2mbdpz ligands connect the Cu atoms to build up an extended one-dimensional chain. The chains are further connected through N—H⋯Cl hydrogen bonds to build up a two-dimensional layer in the (011) plane. An inversion centre lies between every pair of adjacent Cu atoms. PMID:21202017

  15. Crystal structures of (5RS)-(Z)-4-[5-(furan-2-yl)-3-phenyl-4,5-di­hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid and (5RS)-(Z)-4-[5-(furan-2-yl)-3-(thio­phen-2-yl)-4,5-di­hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid

    PubMed Central

    Borisova, Kseniya K.; Toze, Flavien A. A.; Yagafarov, Nniyaz Z.; Zubkov, Fedor I.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.

    2016-01-01

    The title compounds, C17H14N2O4 (I) and C15H12N2O4S (II), possess very similar mol­ecular geometries. In both mol­ecules, the central 1,3,5-tris­ubstituted di­hydro­pyrazole ring adopts an envelope conformation. The oxobutenoic acid fragment has an almost planar Z conformation [r.m.s. deviations of 0.049 and 0.022 Å, respectively, for (I) and (II)] which is determined by the both bond conjugation and the strong intra­molecular O—H⋯O hydrogen bond. The substituents in positions 1 and 3 of the di­hydro­pyrazole ring [oxobutenoic acid and phenyl in (I) and oxobutenoic acid and thienyl in (II)] are nearly coplanar with its basal plane [the corresponding dihedral angles are 6.14 (9) and 2.22 (11)° in (I) and 6.27 (12) and 3.91 (11)° in (II)]. The furyl ring plane is twisted relative to the basal plane of the di­hydro­pyrazole ring by 85.51 (8) and 88.30 (7)° in (I) and (II), respectively. In the crystal of (I), mol­ecules form zigzag hydrogen-bonded chains along [001] by C—H⋯O hydrogen bonds, which are further packed in stacks along [100]. Unlike (I), the crystal of (II) contains centrosymmetric hydrogen-bonded dimers formed by pairs of C—H⋯S hydrogen bonds, which are further linked by weak C—H⋯O hydrogen bonds into a three-dimensional framework. PMID:27840707

  16. Pea3 Transcription Factors, Etv4 and Etv5, Are Required for Proper Hippocampal Dendrite Development and Plasticity.

    PubMed

    Fontanet, Paula Aldana; Ríos, Antonella Soledad; Alsina, Fernando Cruz; Paratcha, Gustavo; Ledda, Fernanda

    2016-11-30

    The proper formation and morphogenesis of dendrites is essential to the establishment of neuronal connectivity. We report that 2 members of the Pea3 family of transcription factors, Etv4 and Etv5, are expressed in hippocampal neurons during the main period of dendritogenesis, suggesting that they have a function in dendrite development. Here, we show that these transcription factors are physiological regulators of growth and arborization of pyramidal cell dendrites in the developing hippocampus. Gain and loss of function assays indicate that Etv4 and Etv5 are required for proper development of hippocampal dendritic arbors and spines. We have found that in vivo deletion of either Etv4 or Etv5 in hippocampal neurons causes deficits in dendrite size and complexity, which are associated with impaired cognitive function. Additionally, our data support the idea that Etv4 and Etv5 are part of a brain-derived neurotrophic factor-mediated transcriptional program required for proper hippocampal dendrite connectivity and plasticity.

  17. 2-Chloro-N-{5-[(4R,5R,10S)-dehydro­abiet-4-yl]-1,3,4-thia­diazol-2-yl}benzamide

    PubMed Central

    Mo, Qijin; Duan, Wengui; Ma, Xianli; Huang, Jianxin; Ma, Zhen

    2011-01-01

    There are two independent mol­ecules in the asymmetric unit of the title compound, C28H32ClN3OS (systematic name: 2-chloro-N-{5-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octa­hydro­phenanthren-1-yl]-1,3,4-thia­diazol-2-yl}benzamide). In each mol­ecule, the cyclo­hexyl ring attached to the thia­diazole fragment adopts a classic chair conformation with two of its two methyl groups in the axial positions. In the crystal, pairs of inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers, which are further linked via C—H⋯π inter­actions. PMID:21754102

  18. Electrical properties and conduction mechanism of [N(C2H5)4][N(CH3)4]CuCl4 compound

    NASA Astrophysics Data System (ADS)

    Drissi, N.; Karoui, K.; Jomni, F.; Rhaiem, A. Ben

    2016-09-01

    The [N(CH3)4][N(C2H5)4]CuCl4 single crystal has been synthetized in order to determinate the temperatures transition and to study the electrical properties and the conduction mechanism. At room temperature, this compound crystallizes in the tetragonal system with P-421m space group. The calorimetric study shows three anomalies at 248, 284 and 326 K. Electrical conduction and dielectrical relaxation mechanisms at various frequencies and temperatures were analyzed by impedance spectroscopy and the equivalent circuit based on the Z-View-software was proposed. The variation of fp relaxation determinate by the modulus study and σdc specific to the AC conductivity as a function of temperature and confirm the all transitions for our sample. The values of the activation energy are determined and compared by those, which are found in the similar compound. Frequencies dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law and the conduction mechanisms for each phase are determined with the Elliot's theory.

  19. Stark and Zeeman effect in the [18.6]3.5 – X(1)4.5 transition of uranium monofluoride, UF

    SciTech Connect

    Linton, C.; Adam, A. G.; Steimle, T. C.

    2014-06-07

    High resolution spectra of the 0-0 band of the [18.6]3.5 – X(1)4.5 transition of uranium monofluoride, UF, obtained using a laser ablation spectrometer, showed a perturbation in the upper state. Examination of the Stark and Zeeman effects yielded permanent electric dipole moments of 2.01 and 1.88 D and magnetic g-factors of 3.28 and 3.26 for the ground and excited states, respectively. Both the dipole moment and g-factor of the ground state are in good agreement with ab initio calculations [I. O. Antonov and M. C. Heaven, J. Phys. Chem. A 117, 9684 (2013)]. The Zeeman effect results confirm that the ground state arises primarily from the U{sup +}(5f {sup 3}7s{sup 24}I{sub 4.5})F{sup −} configuration and suggest several possible configurations for the upper state.

  20. Effects of pre- and postnatal exposure to 3,3[prime],4,4-[prime],5-pentachlorobiphenyl on physical development, neurobehavior and xenobiotic metabolizing enzymes in rats

    SciTech Connect

    Bernhoft, A.; Nafstad, I.; Engen, P. ); Skaare, J.U. )

    1994-10-01

    An experiment was conducted to study the effects of the coplanar non-ortho-chlorinated congener 3,3[prime],4,4[prime],5-pentachlorobiphenyl (PCB-126) in rats exposed during fetal development and postnatal suckling period. Two groups of eight dams were administered by gavage six doses of 10 and 20 [mu]g/kg body weight of PCB-126 dissolved in corn oil every second day from days 9 to 19 of gestation. The corresponding control rats were treated with corn oil only. The physical development of the offspring was observed. The effects of PCB-126 on hepatic xenobiotic metabolizing enzyme activities and the concentrations of PCB in the liver and brain were investigated in samples from pups of different age and from their mothers. The litter size, the body weights, and the survival of the exposed sucklings were reduced, and the onset of spontaneous movement and neuromuscular maturation were delayed, whereas the development of reflexes was not affected. The body weight was still reduced in a dose-related manner up to 18 weeks postpartum. Also, the postpartum body weight of the PCB-exposed mothers was reduced as compared to controls, but the difference disappeared at weaning. The hepatic enzyme activities of cytochrome P450 1A1 examined by ethoxyresorufin O-deethylase (EROD) and glutathione S-transferase (GST) toward 1-chloro-2,4-dinitrobenzene (CDNB) were increased in both the exposed pups and their mothers, and the relative liver weight was increased in the exposed pups. Hepatic PCB-126 residues were detected in samples collected throughout the experiment, whereas no detectable concentration was found in the brain. The authors conclude that exposure of this PCB congener in utero and through lactation showed fetotoxic effects, delayed physical maturation, and induced liver xenobiotic metabolizing enzymes without causing neurobehavioral effects.