Στην παρούσα διατριβή μελετήθηκε μια φυλοσύνδετη θερμοευαίσθητη μετάλλαξη, η wiser, η οποία προέκυψε από μια δυσγενική διασταύρωση με το 23.5 hobo MRF στέλεχος και οφείλεται σε ένθεση Ρ στοιχείου στη θέση 7Ε του Χ χρωμοσώματος. Μελέτες βιωσιμότητας έδειξαν ότι τα κρίσιμα στάδια στα οποία η μετάλλαξη επιφέρει το θάνατο των ατόμων είναι της προνύμφης και της νύμφης. Στο στάδιο της νύμφης στους 29οC τα άτομα πεθαίνουν λίγο πριν ή κατά τη διάρκεια της εκκόλαψης των ακμαίων ατόμων. Η Ρ ένθεση εντοπίζεται στην 5’ ρυθμιστική περιοχή του γονιδίου CG32711. Το γονίδιο CG32711 δίνει δύο μετάγραφα που προκύπτουν από εναλλακτική συρραφή και όχι ένα όπως προβλέπεται στη Flybase. Η προβλεπόμενη μεταφραζόμενη περιοχή είναι κοινή και για τα δύο μετάγραφα. Η ανάλυση κατά Western αποκάλυψε ότι το γονίδιο μεταφράζεται και δίνει δύο πρωτεϊνικές ισομορφές με μοριακό βάρος περίπου 8 και 9 kD. Με βάση τη δομή της πρωτεΐνης, η ισομορφή των 9 kD πρέπει να οφείλεται σε μετα-μεταφραστική τροποποίηση. Στα κανονικά άτομα στα στάδια της προνύμφης εκφράζεται η ισομορφή των 8 kD, της νύμφης και οι δύο και στα ακμαία η ισομορφή των 9 kD. Ο μεταλλαγμένος φαινότυπος στο στέλεχος wiser πρέπει να οφείλεται στην μη σωστή έκφραση της ισομορφής των 9 kD κατά τη διάρκεια της ανάπτυξης. Από τα αποτελέσματα της RNA in situ υβριδοποίησης, της ανοσοϊστοχημείας και της εκτοπικής έκφρασης προκύπτει ότι το γονίδιο εμπλέκεται στη γλοιογένεση, την ανάπτυξη του τραχειακού συστήματος, των αιμοκυττάρων, τη μορφογένεση των φτερών, των ποδιών και των ματιών και είναι απαραίτητο για τη βιωσιμότητα των ατόμων. Η πρωτεΐνη CG32711 μπορεί να δρα ως ενδιάμεσο μόριο σε ένα ευρύτερο μονοπάτι ενεργοποίησης άλλων μορίων που επηρεάζουν τις παραπάνω λειτουργίες. Εκτοπική έκφραση της προβλεπόμενης μεταφραζόμενης περιοχής του γονιδίου οδήγησε σε λειτουργική πρωτεΐνη. Εκφραζόμενη υπό τον έλεγχο της ρυθμιστικής περιοχής του γονιδίου apmd544 οδήγησε στην εκκόλαψη ακμαίων ατόμων wiser στους 29οC. Υπερέκφραση της προβλεπόμενης μεταφραζόμενης περιοχής του γονιδίου CG32711 υπό τον έλεγχο των ρυθμιστικών περιοχών των αλληλομόρφων των γονιδίων apmd544 και elavC155 οδήγησε σε υπερέχουσες φαινοτυπικές ανωμαλίες στα φτερά, τα πόδια, τα μάτια και το θώρακα. Γεγονός που δείχνει ότι η έκφραση του γονιδίου είναι δοσοευαίσθητη. Τέλος, στην 5΄ρυθμιστική περιοχή του γονιδίου CG32711 υπάρχουν περιοχές με διαφορετικές ιδιότητες. Δύο άλλες Ρ ενθέσεις (οι PL26 και PL28) σε διαφορετικές θέσεις της οδηγούν σε θανατογόνες μεταλλάξεις με διαφορετικές ιδιότητες ως προς το πρότυπο έκφρασης. / In the present study we describe the genetic, molecular and developmental properties of an X-linked temperature sensitive mutation in Drosophila melanogaster. The mutant flies emerged at 19oC have incised wings, smaller and rough eyes. For this reason we have named the mutation wiser (wings scalloped-eyes rough). At 29oC the mutation is lethal. The lethality occurs at the stage of late pupae, just before or during the eclosion of imago. The mutation occurred from a dysgenic cross with the 23.5 hobo MRF strain and is due to a P element insertion at the locus 7E. Viability studies showed that the mutation causes the death of the mutants also at the stage of 3rd instar larvae at 29oC and acts as semi-lethal. The P insertion is located 490bp upstream the predicted coding region of the gene CG32711. The gene is transcribed in two mRNA, not in one as predicted in Flybase. The two transcripts have shown quantitative differences among the developmental stages that where examined in both the mutant strain wiser and the wild-type Canton-s both in 19oC and 29oC. The longer transcript derives from alternative splicing in 260nt of the first intron. The predicted translated region is identical to both transcripts. Western analysis revealed that the gene is translated in two protein isoforms of 8 kD and 9 kD probably due to post-translational modification. The pattern expression of the two isoforms in the wild-type strain is the following: at the stages of 3rd instar larvae and 1st instar pupae the isoform of 8 kD, at the stages of 2nd and 3rd instar pupae both isoforms and in adults just the protein isoform of 9 kD is expressed. The mutant phenotype and properties are due to the abnormal expression of the protein isoform of 9 kD during the development of the mutants. RNA in situ hybridization, immunohistochemistry and ectoping expression of the predicted translated region of the gene CG32711 revealed that the gene plays a functional role in gliogenesis, tracheal and hemocyte development, wing, eye and leg formation and is essential for the survival of the individuals. Ectoping expression of the predicted translated region of the gene CG32711 revealed that the translated protein is functional and when expressed under control of the regulatory region of the gene apterous rescues the mutant flies at 29oC. The function of the gene CG32711 is also dosage-sensitive due to the fact that many individuals carrying phenotype abnormalities in the wings, thorax, eyes and legs were developed by the ectoping expression. Two other lethal mutations PL26 and PL28 are located at the 5´ regulatory region of the gene CG32711. The differences concerning the pattern expression and the properties of these two mutations in relation to those of the wiser mutation, revealed that the three mutations affect the same gene but in a different way.

HOAP was originally identified as a component of an ORC-containing multi-protein complex of Heterochromatin Protein 1 (HP1) from early Drosophila embryos. HOAP immunostaining showed prominent association of it with telomeres, and mutants for HOAP (cav1) showed it functions along with HP1 in forming a telomere capping complex that prevents telomeric fusions. Weaker HOAP immunostaining is also observed in regions of pericentric heterochromatin and euchromatin. To examine the role of HOAP at these non-telomeric sites, we applied Affymetric Drosophila Genome Arrays to undertake a microarray expression profiling study of genes that are mis-expressed in cav1 mutant larvae. The data from four publicly available databases were used to assess the normal expression patterns of the affected genes. We found that the majority (67%) of genes with decreased expression levels in cav1 mutants (log2R< -2.0, pvalue≤ 0.01) have normally testis-specific expression. These results could indicate a role of HOAP in testis-specific gene expression. Alternatively they could reflect reduced male viability due to the loss of HOAP, which resulted in the under-representation of males in the cav1 larval sample. The latter hypothesis is supported by the observation of 2.8-fold under-representation of males in cav1 larvae when I used a yellow+-marked X chromosome to differentially mark male and female cav1 larvae. Thus, this project is focused on determining and characterizing the cause of the reduced male viability. Here I report a role for both HOAP and HP1 in regulating the establishment promoter, SxlPe, of the sex determination masterswitch, Sex lethal (Sxl). Female-specific activation of SxlPe is essential to females as it provides SXL protein to initiate productive female-specific splicing of the late Sxl transcripts which are transcribed in both sexes. We find inappropriate firing of SxlPe and splicing of Sxl transcripts in male cav mutants, whereas mutants for HP1 display Sxl splicing defects in both sexes. Both proteins are associated with SxlPe sequences. In embryos from HP1 mothers and Sxl mutant fathers, female viability and RNA polymerase II recruitment to SxlPe is severely compromised. Our genetic and biochemical assays suggest a repressing activity for HOAP and both activating and repressing roles for HP1 at SxlPe.

Thesis (Ph. D.)--Illinois State University, 1974. / Title from title page screen, viewed Oct. 28, 2004. Dissertation Committee: H.E. Brockman, A.G. Richardson (co-chairs), A.E. Liberta, H.W. Huizinga, D. McCracken, F. Schwalm. Includes bibliographical references (leaves 119-140) and abstract. Also available in print.

Made available in DSpace on 2014-06-11T19:35:43Z (GMT). No. of bitstreams: 0 Previous issue date: 2010-08-23Bitstream added on 2014-06-13T21:07:59Z : No. of bitstreams: 1 pereira_am_dr_rcla.pdf: 830341 bytes, checksum: de8af8468e88b6f5c5cf902007f24ed7 (MD5) / Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) / As abelhas Apis mellifera são insetos ecologicamente e economicamente importantes. Elas asseguram a polinização de diversas plantas contribuindo para a manutenção da biodiversidade. Seu valor econômico resulta não somente de seus produtos diretos mas também pela ativa polinização que exercem em culturas. A polinização feita por animais é importante para a reprodução sexuada de muitas culturas e para a maioria das plantas nativas, as quais também podem ser importantes como fonte de calorias e micronutrientes para os seres humanos. Além do mais, o declínio no número de polinizadores pode acarretar uma redução concomitante no número de espécies vegetais. A abelha A. mellifera, destaca-se como polinizador economicamente mais valioso para culturas em todo o mundo. Por outro lado, a agricultura moderna cada vez mais depende do uso de produtos químicos para controlar plantas daninhas, fungos e insetos-praga para assegurar a produtividade. Abelhas melíferas podem entrar em contato com tais agentes químicos devido suas atividades de coleta de água, resinas vegetais, pólen e néctar. A intoxicação resultante desta exposição pode ser letal, o que é facilmente identificável, ou causar efeitos na fisiologia e no comportamento do inseto. Tais efeitos, ocasionados por doses subletais, são difíceis de serem mensurados, como paralisia, desorientação ou mudanças comportamentais; porém, podem comprometer toda a estrutura social da colônia. Visando um melhor conhecimento dos efeitos de doses subletais de inseticidas em abelhas, estudou-se a ação dos ingredientes ativos Acetamiprido, Tiametoxam e Fipronil na sobrevivência e nos comportamentos de reflexo de extensão da probóscide e da atividade locomotora em operárias de A. mellifera. Preliminarmente, observou-se a DL50 vinte e quatro horas após o tratamento tópico do Acetamiprido Tiametoxam e Fipronil foram registrados... / the pollination of many wild flowers, and thus contributing to plant biodiversity. Their economic value derives not only from their direct products but also from their pollinating activity in crop plants. Animal pollination is important to sexual reproduction of many crops and the majority of wild plants, which can also be important for providing calories and micronutrients for humans. Furthermore, the decline of pollinating species can lead to a parallel decline in number of plant species. A. mellifera stands out as the most economically valuable crop pollinator in the world. Modern agriculture increasingly depends on the use of chemicals substances to control weeds, fungi and insect pests to ensure high yields. Honey bees may frequently become exposed to such chemicals as a consequence of their foraging activities collecting water, natural resins, pollen and nectar. Intoxication resulting from this exposure can be lethal, which is easily identifiable, or cause effects on the physiology and insect behavior. These effects, caused by sublethal doses are difficult to measure (such as paralysis, disorientation or behavioral changes), and can compromise the entire social structure of the colony. To improve the knowledge about the effects of insecticides sublethal doses effects in honey bees, we studied the action of the active ingredients Acetamiprid, Thiamethoxam and Fipronil on survival and behavior of the proboscis extension reflex (PER) and locomotor activity in workers of A. mellifera. Twenty-four hours after topic application, the LD50 values of Acetamiprid, Thiamethoxam and Fipronil were 9,3 μg/bee, 17 ng/bee and 1,9 ng/bee, respectively. We also estimated a LT50 with values of 1,4 hours, 3,8 hours and 19,8 hours to Acetamiprid, Thiamethoxam and Fipronil respectively. The behaviors were analyzed 1, 4 and 24 hours after topical application of active ingredients at doses corresponding... (Complete abstract click electronic access below)

Made available in DSpace on 2014-06-11T19:30:31Z (GMT). No. of bitstreams: 0 Previous issue date: 2009-07-30Bitstream added on 2014-06-13T20:00:50Z : No. of bitstreams: 1 carvalho_s_dr_jabo.pdf: 1126509 bytes, checksum: 90be894e57593225c9f7e01bebc01c32 (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Universidade Estadual Paulista (UNESP) / O objetivo deste estudo foi avaliar o efeito sub-letal do sulfato de cobre para a tilápia, na concentração de 0,5 e 2,0 mg.L-1 durante exposição e recuperação e determinar a toxicidade aguda para Ceriodaphnia dubia e para a alga Pseudokirchneriella subcapitata. Foram realizados dois ensaios (ensaios I e II) utilizando jovens de tilápia com peso médio de 38,29 g. Determinou-se neste estudo as concentrações de cobre nas brânquias, fígado e músculo dos animais, foram feitas também análises hematológicas, imunológicas, bioquímicas e histopatológicas durante exposição ao sulfato de cobre e posterior recuperação. Para o teste de toxicidade com C. dubia e P. subcapitata foram utilizadas as mesmas concentrações de sulfato de cobre do ensaio com peixes. Os cladóceros e as algas foram expostos a diluições dessas concentrações durante sete e três dias, respectivamente. Para a C. dubia observou-se a mortalidade e o efeito sobre a reprodução dos mesmos. Já para as algas foi observado o efeito inibitório sobre a taxa de crescimento. A exposição ao cobre no ensaio I e II resultou em acúmulo significativo de cobre nos tecidos analisados, com exceção do músculo. E no período de recuperação os valores de cobre permaneceram altos. O sulfato de cobre não provocou alterações hematológicas. Por outro lado, causou diminuição da capacidade fagocítica dos macrófagos de peixes expostos à concentração de 2,0mg.L-1 de CuSO4 no ensaio I. O cobre também causou diminuição da concentração de GSH. Com relação às análises histopatológicas houve alteração nas brânquias e hepatopâncreas em ambos os ensaios. Os resultados do teste ecotoxicológico com C. dubia P. subcapitata mostrou que o sulfato de cobre causou toxicidade aguda para estes organismos. O uso desse produto na aqüicultura pode comprometer o cultivo, uma vez que ocorreram danos a saúde dos peixes... / The copper sulphate is one of the most widely used chemicals for the control of parasites and for the control of phytoplankton in aquaculture. The purpose of this study was to evaluate sublethal effects of concentrations of copper sulphate on tilapia. In addition, ecotoxicity of this compound was determinate for microcrustaceans Ceriodaphnia dubia and the alga Pseudokirchneriella subcapitata. The biomarkers evaluated in this study were copper bioaccumulation in tissues, hematological, immunological, biochemical and histopathological parameters. The copper toxicity for microcrustacean C. dubia, was evaluated with acute tests through mortality. The exposure to copper in the experiments I and II resulted in significant accumulation of copper in the tissues, except for the muscle. In the recovery period, the copper values of remained high in all tissues. The haematological parameters were not affected by the copper sulphate. However, was observed in experiment I a significant change in the phagocytic capacity of macrophages in fish exposed to concentration 2.0 mg CuSO4.L-1. Copper sulphate also caused biochemical changes in both experiments. It was observed that this chemical causes a decrease in the concentration of GSH. The histopathological analysis showed hyperplasia and secondary lamellae fusion in the gills, and necrosis of the hepatopâncreas in both experiments. The tests results with C. dubia and P. subcapitata showed that copper sulphate caused acute toxicity to these organisms. This study showed that copper sulphate has caused chronic toxicity in fish and acute toxicity to algae and microcrustaceans. These results indicate that the pollutant can act at different trophic levels

L'objectif scientifique de la thèse est de contribuer à améliorer la compréhension des mécanismes lésionnels découlant de l’impact non pénétrant d’un projectile en région thoracique latérale. Concrètement, l’application concerne l’amélioration de l’évaluation du potentiel lésionnel et l’optimisation de projectiles dits « à létalité réduite ». Cette étude a été menée dans le cadre du projet PARCHOC, associant la Délégation Générale pour l’Armement-Techniques Terrestres, le laboratoire PRISME de l’université d’Orléans, les sociétés Nexter munitions, ITC élastomère et ATCOM télémétrie. Il s’agit notamment de mettre en évidence les paramètres des projectiles qui doivent être maîtrisés pour limiter le risque lésionnel. Nous avons d’abord réalisé une étude pour caractériser des projectiles d'essais constitués d'un culot rigide et d'une ogive en mousse d'élastomère. Les propriétés dynamiques des élastomères ont été caractérisées par le système des barres de Hopkinson. Ce travail a permis la mise au point d'un modèle numérique de comportement des élastomères. Des essais ainsi que des simulations d’impacts sur cibles rigides ont ensuite été réalisés afin d'étudier l'influence du couple masse-vitesse et des caractéristiques mécaniques des élastomères sur le chargement généré. Dans la seconde partie de l'étude, des essais sur cibles biologiques instrumentées ont été menés à l’aide des projectiles d'études précédemment caractérisés. Les résultats expérimentaux et numériques montrent que la dangerosité des projectiles est liée à l’action qu’ils exercent sur la structure osseuse thoracique après sa fragilisation et que le mécanisme lésionnel est fortement dépendant de l’impulsion transmise par le projectile lors de l’impact. / The scientific objective of the thesis was to make a contribution in the understanding of the injury mechanisms following the blunt impact of a projectile on the lateral thoracic region. Practically, the application concerns safety certification and optimization of less-lethal projectile. This research was supported by the project PARCHOC partners: the Délégation Générale pour l’Armement-techniques terrestres, the PRISME laboratory (Orléans university),the companies Nexter munitions, ITC élastomère and ATCOM télémétrie. In particular, we have sought the principal projectile parameters which must be controlled to limit injury risk. Firstly, we have performed a study based on specialized test projectiles, made with a rear rigid part and soft foam (elastomeric) nose. The foams’ chemical formulations were made so that the dynamical properties (measured with the Hopkinson bar apparatus) were those expected. Experiments and simulations of the impacts on rigid wall target have been made to investigate how the mass-velocity couple and the foam material properties influence the impact force. Secondly, an experimental campaign was made using pig anatomical parts and the projectiles previously studied. Experimental and numerical results obtained during the thesis demonstrate that the dangerous nature of the projectiles used is essentially linked to the action on the thoracic bone structure after it has been weakened by the impact. Furthermore, injuries are strongly dependent upon the impulse transmitted during the impact.

Este trabalho está centrado na análise dos fenômenos socioespaciais que envolvem a criminalidade violenta no meio urbano. Busca-se investigar a relação entre o aumento da violência letal e os elevados índices de desigualdade social nos últimos 30 anos. O trabalho trata respectivamente das causas da violência urbana, das relações do crime e da violência com o espaço, além da participação dos jovens nas ações violentas e no trabalho do tráfico de drogas como fator decisivo na elevação das taxas de letalidade juvenil. Selecionamos o bairro Santa Tereza, por tratar-se de uma região conflituosa no município de Porto Alegre - RS, como objeto de estudo de caso, visto que concentra características de uma sociabilidade violenta. Investigamos as relações de pertencimento nas comunidades e o medo dos lugares em virtude do aumento da criminalidade nos centros urbanos. Da mesma forma, consideramos as causas do aumento da violência como sendo um dos fatores de repulsão dos espaços de uso comum e promotor de novas territorialidades a partir do esgarçamento do tecido sócio espacial. / This work focuses on the analysis of socio-spatial phenomena involving violent crime in urban areas. The aim is to investigate the relationship between the increase in lethal violence to high levels of social inequality in the last 30 years. The work deals respectively of the causes of urban violence, crime and violence relations with the space on the participation of young people in violent actions and the work of drug trafficking as a decisive factor in the rise of juvenile mortality rates. We selected Santa Tereza district, because it is a conflictive region in the city of Porto Alegre - RS, as a case study object as it focuses characteristics of a violent sociability. We investigated the relationships of belonging in communities and the fear of places due to the increase of crime in urban centers. Similarly we consider the causes of increasing violence as one of repulsion factors of spaces for common use and promoter of new territoriality from the fraying of the socio-spatial fabric.

Submitted by Jamile Barbosa da Cruz (jamile.cruz@ucsal.br) on 2016-10-25T14:04:10Z No. of bitstreams: 1 Dissertação Maristela Cicerelli.pdf: 4863978 bytes, checksum: 68354eaca5420cbd53f316f15aeb6024 (MD5) / Approved for entry into archive by Maria Emília Carvalho Ribeiro (maria.ribeiro@ucsal.br) on 2016-12-28T20:25:46Z (GMT) No. of bitstreams: 1 Dissertação Maristela Cicerelli.pdf: 4863978 bytes, checksum: 68354eaca5420cbd53f316f15aeb6024 (MD5) / Made available in DSpace on 2016-12-28T20:25:46Z (GMT). No. of bitstreams: 1 Dissertação Maristela Cicerelli.pdf: 4863978 bytes, checksum: 68354eaca5420cbd53f316f15aeb6024 (MD5) Previous issue date: 2013-08-30 / O presente trabalho buscou investigar a associação entre pobreza, desigualdade e violência letal em Salvador/BA, tendo como principal referência o número de homicídios dolosos. Partindo da hipótese de que há coincidência entre os espaços que concentram há pobreza e desigualdade com os espaços de concentração da violência letal, buscou-se entender a interface entre esses conceitos. Trata-se de análise descritiva e exploratória que teve como base os índices oficiais tanto em relação aos indicadores sociais, quanto às taxas de violência urbana. As informações foram obtidas junto à Secretaria da Segurança Pública e outros dados disponíveis na rede World Wide Web. Empregou-se o método hipotético-dedutivo, enquanto método de abordagem. Apropriou-se ainda dos métodos documental, bibliográfico, levantamento estatístico para aproximação do objeto e análise dos dados. Obteve-se como resultado, a verificação de que as áreas carentes de Salvador são as de maior índice de violência letal e, apesar da recente melhoria dos indicadores sociais, a configuração social destas áreas permanece inalterada, concentrando também as desigualdades sociais. A pesquisa não é conclusiva sobre a relação de causa e efeito entre os conceitos. / This study investigated the association between poverty, inequality and lethal violence in Salvador/BA, having as main reference the number of homicides. Assuming that there is a coincidence between the spaces that concentrate poverty and inequality with the spaces concentration of lethal violence, we sought to understand the interface between these concepts. It is descriptive and exploratory data analysis was based on official indices both in terms of social indicators, as the rates of urban violence. The information was obtained from the Department of Public Safety and other data available on the World Wide Web. We used a hypothetical- deductive method as a method of approach. Appropriated even the documentary, bibliographic methods, statistical survey approach to the object and data analysis. Obtained as a result of the finding that the deprived areas of Salvador are the highest rates of lethal violence and despite the recent improvement in social indicators, social configuration of these areas remains unchanged, also concentrating social inequalities. This research is not conclusive about the relation of cause and effect between the concepts.

Made available in DSpace on 2016-08-17T18:39:51Z (GMT). No. of bitstreams: 1 6444.pdf: 3522778 bytes, checksum: e657a2294785a690eced6ba83c6225fa (MD5) Previous issue date: 2014-08-28 / In this work the crystal structures of two 3 (phenoxymethyl)-4-phenylbut-3-en-ones were determined and the resulting 3D strutures were used as input for docking studies in the lethal factor (LF) of bacillus anthracis. The results were then compared with those of a known inhibitor.(3E)-3-(4-nitrophenoxymethyl)-4- phenylbut-3-en-2-one (1): the conformation about the C&#9552;C double bond [1.348 (2) Å] is E with the ketone group almost co-planar [C C C C torsion angle = 7.2 (2)°] but the phenyl group twisted away [C C C C =160.93 (17)°]. The terminal aromatic rings are almost perpendicular to each other [dihedral angle = 81.61 (9)°] giving themolecule an overall U-shape. The crystal packing feature benzene-C H O (aldehyde) contacts that lead to supramolecular helical chains along the b axis. These are connected by &#960; &#960; interactions between benzene and phenyl rings [inter-centroid distance = 3.6648 (14) Å] resulting in the formation of a supramolecular layer in the bc plane.(3E)-3-(2,4-dinitrophenoxymethyl)-4-phenylbut- 3-en-2-one (2): the conformation about the C=C double bond [1.345 (2) Å] is E, with the ketonemoiety almost coplanar [C C C C torsion angle = 9.5(2) °] along with the phenyl ring [C C C C = 5.9 (2) °]. The aromatic rings are almost perpendicular to each other [dihedral angle = 86.66 (7) °]. The 4-nitro moiety is approximately coplanar with the benzene ring to which it is attached [O N C C = 4.2 (2) °], whereas the one in the ortho position is twisted [O N C C = 138.28 (13) °]. The molecules associate via C H O interactions, involving both O atoms from the 2-nitro group, to form a helical supramolecular chain along [010]. Nitro nitro N O interactions [2.8461 (19) Å] connect the chains into layers that stack along[001]. The docking results, using as a target the lethal factor (LF) of bacillus anthracis, show that both Compound 1 and 2 located themselves in the same cavity where the known inhibitor is located, and making most of the interactions this last one does with the amino acid residues that are important for the enzyme activity, so that it can be postulated that they can be also inhibitors. Moreover, Compound 1adopts a pose closer to that of the inhibitor whereas Compound 2 is rotated so that an important interaction is missed, this may indicate that this last one can be a less effective inhibitor than Compound 1. / Neste trabalho, as estruturas cristalinas dos dois 3(fenoximetil)-4-fenilbut-3-en-onas foram determinadas e as estruturas 3D resultantes foram utilizadas como entrada para estudos de docking no fator letal (LF) do bacillus anthracis. Os resultados foram comparados com os de um inibidor conhecido (3E)-3-(4-nitrofenoximetil)-4- fenilbut-3-en-2-ona(1): a conformação ao redor da ligação dupla C&#9552;C[1,348 (2) Â] é E, com o grupo cetona quase co-planar [ângulo de torção C-C-C-C =7,2(2) °], mas o grupo fenila está torcido [C-C-C-C =160,93(17)°]. Os anéis aromáticos terminais estão quase perpendiculares entre eles [ângulo diedro =81,61(9)°], o que dá a molécula a forma de U. O empacotamento cristalino apresenta contatos benzeno- C-H O (cetona) que levam a cadeias supramoleculares helicoidais ao longo do eixo b. Estas por sua vez estão ligadas através de interações &#960;-&#960; entre o benzeno e o anel fenila, [distância inter-centróide = 3,6648(14)Å], resultando na formação de uma camada supramolecular no plano bc (3E)-3-(2,4-dinitrofenoximetil)-4-fenilbut- 3-en-2-ona (2): a conformação em torno da ligação dupla C=C[1,345 (2) Å] é E, com a cetona quase coplanar [ângulo de torção C-C-C-C =9,5(2)°], juntamente com o anel de fenila [C-C-C-C =5,9(2)°]. Os anéis aromáticos estão quase perpendiculares entre si [ângulo diedro =86,66(7)°]. O grupo 4-nitro é aproximadamente coplanar ao anel benzeno ao qual está ligado [S-N-C-C =4,2(2) °], enquanto que o grupo na posição orto está torcido [S-N-C-C =138,28(13)°]. As moléculas se associam através de interações C-H...O, envolvendo ambos os átomos de O do grupo 2-nitro, de modo a formar uma cadeia supramolecular helicoidal ao longo da direção [010]. Interações nitro-nitro N...O [2,8461 (19)Å] unem as cadeias em camadas que se empilham ao longo da direção [001]. Os resultados do docking molecular, utilizando como alvo o fator letal (LF) de bacillus anthracis, mostram que tanto o Composto 1 como o 2, colocaram-se na mesma cavidade que o inibidor conhecido está localizado, e fazem a maior parte das interações que este último faz com os resíduos de aminoácidos, que são importantes para a atividade da enzima, de modo que também podem ser inibidores. Além disso, o Composto 1 adota uma pose mais próxima da do inibidor, ao passo que o Composto 2 está rodado de modo que uma interação importante é perdida, isso pode indicar, que este último, pode ser um inibidor menos eficaz do que o Composto 1.

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