Synthesis, structure and biological activities of 2-(4-methoxybenzoyl)-N-phenyl-2-(1,2,4-triazol-1-yl)thioacetamide

The title compound, 2-(methoxybenzoyl)-N-phenyt-2-(1,2,4-triazol-1-yl)thioacetamide was synthesized by several reactions from 4-methoxyacetophenone, triazole and phenyl isothiocyanate. The structure was identified by elemental analysis, H-1 NMR, MS and IR. The single crystal structure of 2-(methoxybenzoyl)-N-phenyl-2-(1,2,4-triazol-1-yl)thioacetamide was determined with X-ray diffraction. The preliminary bioassays show that the title compound exhibits weak antifungal activities and plant-growth regulatory activity.

1-(4-fluorophenyl)-2-{4-phenyl-5-[(1H-1,2,4-triazol-1-yl) methyl]-4H-1,2,4-triazol-3-ylsulfanyl}ethanone

The crystal structure of the title compound, C19H15FN6OS, is stabilized by a weak intermolecular C-(HN)-N-... hydrogen-bond interaction.

4-(4-chlorobenzylideneamino)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione

In the title compound, C12H10ClN7S, the dihedral angles made by the plane of the thione-substituted triazole ring with the planes of the other triazole ring and the benzene ring are 73.57 (3) and 46.65 (2)degrees, respectively. Inter-and intramolcular hydrogen bonds and pi-pi stacking interactions stabilize the structure.

Structure and biological activities of 2-(1,3-dithiolan-2-ylidene)-1-phenyl-2-(1,2,4-triazol-1-yl) ethanone

In order to find leading compounds with an excellent fungicidal activity, the tide compound 2-(1,3-dithiolan-2-yl-idene) -1-phenyl-2-(1,2,4-triazol-1-yl) ethanone was synthesized according to the biological isosterism and its structure was confirmed by means of IR, MS, H-1 NMR and elemental analysis. The single crystal structure of the tide compound was determined by X-ray diffraction. The preliminary biological test shows that the synthesized compound exhibits some biological activities.

Synthesis, crystal structure and biological activities of N '-(4-methoxybenzylidene)-2-(1H-1,2,4-triazol-1-yl) acetohydrazide

The title compound, N'-(4-methoxybenzylidene)-2-(1H-1,2,4-triazol-1-yl)acetohydrazide, was synthesized and its structure was confirmed by means of IR, MS,H-1 NMR and elemental analysis. The single crystal structure of the title compound was determined by X-ray diffraction. The preliminary biological test shows that the synthesized compound has a low antifungal activity.

5-[(1H-1,2,4-yriazol-1-yl)methyl]-4-(4-fluorobenzylideneamino)-2H-1,2,4-triazole-3(4H)-thione

In the title compound, C12H10FN7S, the dihedral angles made by the plane of the thione-substituted triazole ring with the planes of the other triazole ring and the benzene ring are 71.94 (3) and 40.10 (2)degrees, respectively. Inter- and intramolecular hydrogen-bond and pi-pi stacking interactions stabilize the structure.

Synthesis and. crystal structure of N '-(4-fluorobenzylidene)-2-(1H-1,2,4-triazole-1-yl) acetohydrazide

N'-(4-fluorobenzylidene)-2-(1H-1 2,4-triazole-1-yl) acetohydrazide was synthesized by the reaction of 4-fluorobenzaldehyde with 2-(1H-1 2,4-triazole-1-yl) acetohydrazide. The structure was confirmed via elemental analysis, MS, H-1 NMR, IR, and X-ray diffraction. It crystallized in a monoclinic system with space group P2 (1) a = 0.4905 (1) nm, b = 0.8160 (2) nm, c = 1.4105 (3) nm, beta = 93.33 (3)degrees, Z = 2, V = 0.5636 (2) nm(3), D-c = 1.457 Mg/m(3), mu = 0.112 mm(-1), F(000) = 256, and final R-1 = 0.0685. Several intermolecular hydrogen-bond interactions existed in the crystal structure, facilitating the stabilization of the compound.

Crystal structure and DFT studies of a triazole derivative: 4-(2-hydrobenzylideneamino)-3-(1,2,4-triazol-4-yl-methyl) 1H-1,2,4-triazole-5 (4H)-thione

A novel triazole derivative 4-(2-hydrobenzylideneamino)-3-(1, 2, 4-triazol-4-ylmethyl)-1H-1, 2, 4-triazole-5 (4H)-thione(1) was synthesized and characterized using elemental analysis, MR, and H-1 NMR, and its crystal structure was determined via X-ray single crystal diffraction analysis. Crystal data: monoclinic, P2 (1)/c, a = 0.83335 (9) nm, b = 1. 49777 (16) run, c = 1. 14724 (12) nm, beta = 107. 990 (2)degrees, D = 1. 470 Mg/m(3), and Z = 4. The geometries and the vibrational frequencies were determined using the density functional theory(DFT) method at the B3LYP/6-31G* level. To demonstrate the accuracy of the reaction route of compound 1, one of the important intermediates was also tested using the same method. The structural parameters of the two compounds calculated using the DFT study are close to those of the crystals, and the harmonic vibrations of the two compounds computed via the DFT method are in good agreement with those in the observed IR spectral data. The thermodynamic properties of the title compound were calculated, and the compound shows a good structural stability at normal temperature. The test results of biological activities show that it has a certain bactericidal ability.

Physiological levels of PTEN control the size of the cellular Ins(1,3,4,5,6)P5 pool

To understand how a signaling molecule's activities are regulated, we need insight into the processes controlling the dynamic balance between its synthesis and degradation. For the Ins(1,3,4,5,6)P5 signal, this information is woefully inadequate. For example, the only known cytosolic enzyme with the capacity to degrade Ins(1,3,4,5,6)P5 is the tumour-suppressor PTEN [J.J. Caffrey, T. Darden, M.R. Wenk, S.B. Shears, FEBS Lett. 499 (2001) 6 ], but the biological relevance has been questioned by others [E.A. Orchiston, D. Bennett, N.R. Leslie, R.G. Clarke, L. Winward, C.P. Downes, S.T. Safrany, J. Biol. Chem. 279 (2004) 1116 ]. The current study emphasizes the role of physiological levels of PTEN in Ins(1,3,4,5,6)P5 homeostasis. We employed two cell models. First, we used a human U87MG glioblastoma PTEN-null cell line that hosts an ecdysone-inducible PTEN expression system. Second, the human H1299 bronchial cell line, in which PTEN is hypomorphic due to promoter methylation, has been stably transfected with physiologically relevant levels of PTEN. In both models, a novel consequence of PTEN expression was to increase Ins(1,3,4,5,6)P5 pool size by 30-40% (p<0.01); this response was wortmannin-insensitive and, therefore, independent of the PtdIns 3-kinase pathway. In U87MG cells, induction of the G129R catalytically inactive PTEN mutant did not affect Ins(1,3,4,5,6)P(5) levels. PTEN induction did not alter the expression of enzymes participating in Ins(1,3,4,5,6)P5 synthesis. Another effect of PTEN expression in U87MG cells was to decrease InsP6 levels by 13% (p<0.02). The InsP6-phosphatase, MIPP, may be responsible for the latter effect; we show that recombinant human MIPP dephosphorylates InsP6 to D/L-Ins(1,2,4,5,6)P5, levels of which increased 60% (p<0.05) following PTEN expression in U87MG cells. Overall, our data add higher inositol phosphates to the list of important cellular regulators [Y. Huang, R.P. Wernyj, D.D. Norton, P. Precht, M.C. Seminario, R.L. Wange, Oncogene, 24 (2005) 3819 ] the levels of which are modulated by expression of the highly pleiotropic PTEN protein.

Apuntes sobre análisis de datos. Módulo 6 de MAD

Una de las intenciones que subyacen al diseño de un módulo de esta maestría dedicado al análisis de datos es entender que la fase de implementación en el aula de la unidad didáctica puede entenderse como un experimento en el que la gran mayoría de los instrumentos concebidos para extraer información ya se diseñaron en el módulo 5. Una vez preparados los documentos que planifican el proceso de enseñanza en los módulos 1 al 4 y los instrumentos que servirán de referencia para evaluar los procesos de enseñanza y aprendizaje durante y después de la implementación (módulo 5), este módulo, sobre análisis de datos, se centra en la organización y análisis de los datos que se producirán durante la implementación en el aula de la planificación de la unidad didáctica. Otra de las intenciones, que se entrecruza con la anterior, fue ampliamente desarrollada en el módulo sobre análisis de actuación: la información procedente de los instrumentos de evaluación ayuda a mejorar el aprendizaje del alumno y a modificar la propia práctica de la enseñanza.

Apuntes sobre análisis de actuación. Módulo 6 de MAD 3

Una de las intenciones que subyacen al diseño de este módulo, dedicado al análisis de datos, es entender que la fase de implementación en el aula de la unidad didáctica puede entenderse como un experimento en el que la gran mayoría de los instrumentos concebidos para extraer información ya se diseñaron en el análisis de actuación. Una vez preparados los documentos que planifican el proceso de enseñanza en los módulos 1 al 4 y los instrumentos que servirán de referencia para evaluar los procesos de enseñanza y aprendizaje durante y después de la implementación (módulo 5), este módulo se centra en la organización y análisis de los datos que se producirán durante la implementación en el aula de la planificación de la unidad didáctica. Entre los datos obtenidos y que ayudarán a mejorar el aprendizaje del estudiante y a modificar la propia práctica de la enseñanza, este módulo se centrará en el aprendizaje, mientras que, en el módulo 7, se completará el análisis de datos que tienen que ver más con el proceso de enseñanza.

X-ray crystallographic structures of two lamotrigine analogues: (I) 3,5-diamino-6-(2-chlorophenyl)-1,2,4-triazine water solvate and (II) 3,5-diamino-6-(3,6-dichlorophenyl)-1,2,4-triazine methanol solvate

The X-ray crystal structures of two lamotrigine derivatives (I) 3,5-diamino-6-(2-chlorophenyl)-1,2,4-triazine, C9H8ClN5, (465BL) as a hydrate, and (II) 3,5-diamino-6-(3,6-dichlorophenyl)-1,2,4-triazine, C9H7Cl2N5, (469BR) as a methanol solvate, have been carried out at liquid nitrogen temperature and room temperature, respectively. A detailed comparison of the two structures is given. Both are centrosymmetric with (I) in the orthorhombic space group Pbca, a = 12.2507(3), b = 15.7160(6), c = 21.71496(9) angstrom, Z = 16, and (II) in the monoclinic space group C2/c, a = 38.553(3), b = 4.9586(2), c = 14.546(2) angstrom, beta = 111.59(1)degrees, Z = 8. Final R indices [I > 2sigma(I)] for (I) are R1 = 0.0670, wR2 = 0.1515 and for (II) R1 = 0.0434, wR2 = 0.1185. Structure (I) has water of crystallization in the lattice and (II) includes a solvated CH3OH. Structure (I) is characterized by having two crystallographically independent molecules, A and B, of 465BL, per asymmetric unit. Molecule B has a very unusual feature in that the 2-chlorophenyl ring is statistically disordered, occupying site (1) in 87.5% of the structure and site (2) in 12.5% of the structure. Sites (1) and (2) are related by an exact 180 degrees pivot of the phenyl ring about the ring linkage bond. The presence of two independent molecules per asymmetric unit provides an ideal opportunity for the conformational flexibility of the molecule 465BL to be studied. Structure (I) also includes a further unusual feature in that the lattice contains one fully occupied water molecule and an additional solvated water which is only 33% occupied.