Theoretical investigation of the selectivity in intramolecular cyclizations of some 2'-aminochalcones to dihydroquinolin-8-ones and indolin-3-ones.

The selectivity of the intramolecular cyclizations of a series of 2'-aminochalcones was investigated with an approach that combines spin-polarized conceptual density functional theory and energy calculations. To that aim, condensed-to-atoms electrophilic Fukui functions, f NN (+) (r), were utilized as descriptors of the proclivity for nucleophilic attack of the NH2 group on the unsaturated α and ß carbons. The results of our model are in excellent agreement with the experimental available evidence permitting us in all cases to predict when the cyclization processes led to the formation of 5-exo and 6-endo products.

Synthesis of novel pyrazolic analogues of chalcones and their 3-aryl-4-(3-aryl-4,5-dihydro-1H-pyrazol-5-yl)-1-phenyl-1H-pyrazole derivatives as potential antitumor agents.

Novel (E)-1-aryl-3-(3-aryl-1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-ones 5/6 (pyrazolic chalcones) were synthesized from a Claisen-Schmidt reaction of 3-aryl-1-phenylpyrazol-4-carboxaldehydes 4 with several acetophenone derivatives 1. Subsequently, the microwave-assisted cyclocondensation reaction of chalcones 5/6 with hydrazine afforded the new racemic 3-aryl-4-(3-aryl-4,5-dihydro-1H-pyrazol-5-yl)-1-phenyl-1H-pyrazoles 7 or their N-acetyl derivatives 8 and 9 when reactions where carried out in DMF or acetic acid, respectively. Several of these compounds were screened by the US National Cancer Institute (NCI) for their ability to inhibit 60 different human tumor cell lines, where 5c and 9g showed remarkable activity mainly against leukemia (K-562 and SR), renal cancer (UO-31) and non-small cell lung cancer (HOP-92) cell lines, with the most important GI50 values ranging from 0.04 to 11.4 microM, from the in vitro assays.

A hydrogen-bonded ribbon in 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one monohydrate and hydrogen-bonded sheets in 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3H)-one monohydrate.

In each of 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one monohydrate, C(9)H(13)N(5)O(2).H(2)O, (I), and 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3H)-one monohydrate, C(7)H(11)N(5)O(2).H(2)O, (II), the interatomic distances indicate significant polarization of the electronic structures of the pyrimidinone molecules. In each compound, the organic component contains an intramolecular N-H...O hydrogen bond. The molecular components in (I) are linked by a combination of two-centre O-H...O, O-H...N and N-H...O hydrogen bonds and a three-centre O-H...(NO) hydrogen bond to form a broad ribbon containing five distinct ring motifs. In compound (II), three intermolecular hydrogen bonds, one each of the O-H...O, O-H...N and N-H...O types, link the molecules into sheets containing equal numbers of centrosymmetric R(4)(4)(10) and R(10)(8)(34) rings.

3-{[4-Amino-6-methoxy-2-(methylsulfanyl)pyrimidin-5-yl]amino}-1,2'-biindenylidene-1',3'-dione dimethyl sulfoxide solvate: pi-stacked sheets of hydrogen-bonded chains of edge-fused rings.

In the title compound, C(24)H(18)N(4)O(3)S.C(2)H(6)OS, the biindenylidene component shows evidence of polarization of the electronic structure. The dimethyl sulfoxide solvent molecules are disordered over two sites, and they are linked to the biindenylidenedione components via N-H...O and C-H...O hydrogen bonds. A combination of N-H...N and N-H...O hydrogen bonds links the nonsolvent components into a chain of edge-fused centrosymmetric R(2)(2)(8) and R(2)(2)(22) rings, and these chains are linked into sheets by a single aromatic pi-pi stacking interaction.

The 2:1 salt-type adduct formed between 6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dione and piperidine: sheets containing 20 independent hydrogen bonds.

The title compound, piperidinium 6-amino-3-methyl-5-nitroso-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide 6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dione, C(5)H(12)N(+).C(5)H(5)N(4)O(3)(-).C(5)H(6)N(4)O(3), (I), crystallizes with Z' = 2 in the space group P1. There is an intramolecular N-H...O hydrogen bond in each pyrimidine unit and within the selected asymmetric unit the six independent components are linked by 11 hydrogen bonds, seven of the N-H...O type and four of the N-H...N type. These six-component aggregates are linked into sheets by five further hydrogen bonds, three of the N-H...O type and one each of the N-H...N and C-H...O types.

Synthesis of new indeno[1,2-e]pyrimido[4,5-b][1,4]diazepine-5,11-diones as potential antitumor agents.

Novel racemic indeno[1,2-e]pyrimido[4,5-b][1,4]diazepine-5,11-diones 3-29 were obtained regioselectivily from the reaction of 5,6-diamino-3,4-dihydropyrimidin-4-ones 1 and 2-arylideneindandiones 2 as reagents. These compounds have been evaluated at the US National Cancer Institute (NCI) for their ability to inhibit approximately 60 different human tumor cell lines, where 5 and 6 presented remarkable activity against 57 and 48 cancer cell lines, respectively, with the most important GI(50) values ranging from 0.49 to 1.46 microM, in vitro assay.

Dimethyl 6-[1,2-bis(methoxycarbonyl)-2-(triphenyl-lambda5-phosphanylidene)ethylideneamino]-2-methylsulfanyl-3,4-pyridinedicarboxylate forms a chain of hydrogen-bonded rings.

In the title compound, C(34)H(31)N(2)O(8)PS, the intramolecular distances provide evidence for polarization of the molecular-electronic structure. The molecules are linked into complex chains of rings by three independent C-H...O hydrogen bonds. The significance of this study lies in its finding that two of the four carbonyl O atoms play no role in the hydrogen bonding, despite the large excess of potential hydrogen-bond donors present.

Hydrogen-bonded sheet structures in neutral, anionic and hydrated 6-amino-2-(morpholin-4-yl)-5-nitrosopyrimidines.

In each of 6-amino-3-methyl-2-(morpholin-4-yl)-5-nitrosopyrimidin-4(3H)-one, C(9)H(13)N(5)O(3), (I), morpholin-4-ium 4-amino-2-(morpholin-4-yl)-5-nitroso-6-oxo-1,6-dihydropyrimidin-1-ide, C(4)H(10)NO(+) x C(8)H(10)N(5)O(3)(-), (II), and 6-amino-2-(morpholin-4-yl)-5-nitrosopyrimidin-4(3H)-one hemihydrate, C(8)H(11)N(5)O(3) x 0.5 H(2)O, (III), the bond distances within the pyrimidine components are consistent with significant electronic polarization, which is most marked in (II) and least marked in (I). Despite the high level of substitution, the pyrimidine rings are all effectively planar, and in each of the pyrimidine components, there are intramolecular N-H...O hydrogen bonds. In each compound, the organic components are linked by multiple N-H...O hydrogen bonds to form sheets of widely differing construction, and in compound (III) adjacent sheets are linked by the water molecules, so forming a three-dimensional hydrogen-bonded framework. This study also contains the first direct geometric comparison between the electronic polarization in a neutral aminonitrosopyrimidine and that in its ring-deprotonated conjugate anion in a metal-free environment.

Dispiro[indene-2,5'-indeno[2,1-a]fluorene-6',2''-indene]-1,1'',3,3'',11',12'-hexaone: a three-dimensional hydrogen-bonded framework.

The title compound, C(36)H(16)O(6), (I), was obtained as a new and unexpected oxidation product of 1,2'-biindene-1',3,3'(2H)-trione. The molecules of (I) exhibit approximate, but noncrystallographic, twofold rotation symmetry and the central ring of the fused pentacyclic portion is distinctly puckered, with a conformation intermediate between half-chair and screw-boat. Six independent C-H...O hydrogen bonds link the molecules into a three-dimensional framework structure of considerable complexity. Comparisons are drawn between the crystal structure of (I) and those of several simpler analogues, which show wide variation in their patterns of supramolecular aggregation.

Microwave induced synthesis of novel 8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepines as potential antitumor agents.

A series of new racemic 4-amino-6-aryl-8-(1,3-benzodioxol-5-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepines 4a-f and 4-amino-8-aryl-6-(1,3-benzodioxol-5-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepines 5a-f were obtained regioselectively from the reaction of 4,5,6-triaminopyrimidine 1 with 1equiv of methylenedioxychalcones 2a-f and 3a-f, under microwave irradiation. Detailed NMR measurements confirm the high regioselectivity of this reaction. These compounds have been evaluated in the US National Cancer Institute (NCI) for their ability to inhibit approximately 60 different human tumor cell lines, where 4e, 5a and 5b presented remarkable activity against 47, 11 and 37 cancer cell lines, respectively, with the most important GI50 values ranging from 0.068 to 0.35 microM, in vitro assay.

Reflexiones en torno a la neurosis obsesiva y la melancolía: una concepción a propósito de la psicopatología / Reflections on obsessive neurosis and melancholy: a conception about psychopathology

¿Somos referencia de la edad media… del exorcismo… la flagelación? ¿Somos el síntoma del judaismo cristiano? Intentar situar el asunto de la neurosis obsesiva y la melancolía en occidente implica revisar la culpabilidad en la cultura de Occidental, para lo cual en principio requiere de abordarla en la vivencia individual y considerar la expresión de conciencia culpable que exige necesariamente reconocer la mirada y escucha de la clínica.

Are we a reference of the middle ages ... of exorcism ... flogging? Are we the symptom of Christian Judaism? Trying to place the issue of obsessive neurosis and melancholy in the West implies reviewing the guilt in Occidental's culture, for which in principle it requires addressing it in the individual experience and considering the expression of guilty conscience that necessarily requires recognizing the look and hearing of the clinic.

Una reflexión a la intervención en toxicomanías / A reflection on drug addiction intervention

Atender a la invitación a participar en este evento e intentar reflexionar en torno a la Intervención en toxicomanías, con la pretensión de tantear el quehacer del psicólogo en nuestro medio, convoca necesariamente a revisar las prácticas realizadas en el campo de la reeducación, el modelo médico-biologista, los modelos de comunidad terapéutica, los programas ambulatorios, la consulta privada y otros que, sin ser del campo del saber de la psicología, han implicado un lugar y una lógica en los discursos sociales, y que quizá hoy, sin exclusión, resultan relevantes con la complejidad vigente del uso de sustancias psicoactivas e incluso de otras adicciones.

Attend to the invitation to participate in this event and try to reflect on the Intervention in Drug Addiction, with the aim of testing the work of the psychologist in our environment, necessarily calls for reviewing the practices performed in the field of re-education, the medical model -biologist, models of therapeutic community, outpatient programs, private consultation and others that, without being of the field of knowledge of psychology, have implied a place and logic in social discourses, and that perhaps today, without exclusion, they are relevant with the current complexity of the use of psychoactive substances and even other addictions.

El psicólogo en el proceso de recuperación del sentido de la existencia, a través de su quehacer con el drogocodependiente en la comunidad terapéutica / The psychologist in the process of recovering the sense of existence, through his work with the drug-dependent in the therapeutic community

Objetivo: Realizar un aporte en torno al quehacer del psicólogo en Comunidad Terapéutica contextualizado a partir de una vivencia y un estudio en las comunidades terapéuticas jerárquicas, es decir, aquellas cuya influencia de SYNANON, determinan su quehacer.

Objective: To make a contribution around the work of the psychologist in the Therapeutic Community contextualized from an experience and a study in the hierarchical therapeutic communities, that is, those whose influence of SYNANON, determine their work.

La felicidad como deber un referente desde Pascal Bruckner y desde la psicología social / Happiness as a duty a reference from Pascal Bruckner and from social psychology

Desde una contextualización en el programa de psicología con énfasis en psicología social, implica posicionarnos frente a lo que nos convoca hoy en lo social como signos de la postmodernidad, entre ellos el de la significaciones de la felicidad que hacen eco por secuela o por vigencia en el quehacer del psicólogo en los diferentes ámbitos o escenarios de actuación.

From a contextualization in the psychology program with an emphasis on social psychology, it implies positioning ourselves against what today calls us in the social as signs of postmodernity, including that of the meanings of happiness that echo by sequel or by validity in the work of the psychologist in the different fields or scenarios of action.