140 resultados para 030404 Cheminformatics and Quantitative Structure-Activity Relationships


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The chemical investigation of the fruits of Cipadessa fruticosa (Meliaceae) afforded the new limonoid cipadesin B and the known swietemahonolide. From the roots of Cedrela fissilis (Meliaceae) were isolated the limonoid 3β-acetoxycarapin, new as natural product, along with the triterpenes oleanolic and oleanonic acid. These compounds and other six mexicanolide limonoids previously isolated from C. fruticosa showed insecticidal activity against the leaf-cutting ants Atta sexdens rubropilosa. ©2005 Sociedade Brasileira de Química.

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Nine limonoids were isolated from Carapa guianensis and Cedrela fissilis. Among them, 1,2-dihydro-3β-hydroxy-7-deacetoxy-7-oxogedunin is a new compound. Moreover, the assignments of some chemical shifts of xyloccensin k have been corrected and 1H NMR data of 7-deacetylgedunin have been assigned for the first time. These isolated limonoids were assayed on Atta sexdens rubropilosa workers showing moderate insecticidal activities. ©2006 Sociedade Brasileira de Química.

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Eriocaulaceae is a pantropical family that comprises about 1100 species distributed in 11 genera. The infrafamilial relationships are still unsatisfactorily resolved, because of the tiny flowers and generalized morphology, which makes the taxonomy very difficult. Flavonoid and naphthopyranone profiles have proved to be important in order to contribute to the alignment of genera into the family. We here present a survey of the chemical data of Eriocaulaceae with a discussion about their contribution to the taxonomy of Eriocaulaceae. © 2008 Verlag der Zeitschrift für Naturforschung.

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During the structural designing of new drugs, it is possible predict the influence of specific chemical groups on pharmacological activity. Among these, the nitro group has potential antiparasitic activity, being present in many antimicrobial drugs, such as metronidazole, nitrofurazone, furazolidone, oxamniquine and chloramphenicol. Also, the introduction of the nitro group into a molecule can modify the physicochemical and electronic properties of the substance. Besides antimicrobial drugs, this group is also found in other drug classes, such as antiulcer, anti-inflamatory and anxiolytic. However, the use of the nitro group in drug design has encountered restrictions, due to the associated toxicity. This article is a review of the toxicity of nitrofuran compounds, as well the possible mechanisms involved and the strategy of latentiation by molecular modification to decrease their toxicity.

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This work reports on the synthesis of a copper(II) coordination compound with 4,4-oxibis(benzoate) (obb) and trans-1,2- bis(4-pyridyl)ethene (bpe) ligands. The complex was characterized by single-crystal X-ray diffraction, which showed a 3D polymeric structure. Each copper center is surrounded by four oxygen atoms at the basal plane and one nitrogen atom and one copper atom at the axial positions, revealing a distorted octahedral geometry. Four carboxylic groups bridge two copper atoms, forming a cage-like structure, with the distance between the metallic centers being 2.656(1)Å. 2008 © The Japan Society for Analytical Chemistry.

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The triphenylphosphine (PPh3) displaces the acetonitrile from [PdCl2(CH3CN)2], and subsequent addition of the potassium cyanate causes substitution of the chloro ligand by NCO- to yield trans-[Pd(NCO)2(PPh3)2]. The complex was characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. The title compound was crystallized in a triclinic system, space group P1 with a = 9.213(3)Å, b = 9.781(7)Å, c = 10.483(5)Å, α = 111.39(5)°, β = 93.49(3)°, γ = 103.81(4)°, V = 845.0(1)Å3, Z = 1. The coordination geometry around Pd(II) in this complex is nearly square-planar, with the ligands in a trans relationship. 2008 © The Japan Society for Analytical Chemistry.

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The dinuclear azido-palladium(II) complex [Pd2(N3)4(PPh3)2(μ-ted)], where PPh3 = triphenylphosphine and ted = triethylenediamine, was synthesized and characterized by single-crystal X-ray diffraction. The title compound was crystallized in a triclinic system, space group P1 with a = 11.5875(2)Å, b = 13.0817(3)Å, c = 15.2618(3)Å, α = 93.306(2)°, β =110.040(1)°, γ = 98.486(1)°, V = 2134.95(8)Å3, Z = 2. Each Pd(II) center displays a distorted squareplanar coordination environment formed by two N atoms from two trans terminally coordinated azido groups, one P atom from the phosphine and one N atom from the bridging ted ligand. 2008 © The Japan Society for Analytical Chemistry.

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The cyclopalladated complex [Pd(C2,N-dmba)(μ-SCN)]2, where dmba = N,N-dimethylbenzylamine, was structurally characterized by single-crystal X-ray diffraction. This compound crystallizes in the monoclinic system, space group P21/n with a = 9.578(1)Å, b = 12.323(2)Å, c = 10.279(2)Å, β = 117.03(1)°, V = 1080.7(3)Å3, Z = 2. Each Pd(II) center displays a distorted square-planar coordination environment, formed by the C and N atoms from the dmba ligand, and one set of N and S atoms from the bridging SCN groups. 2009 © The Japan Society for Analytical Chemistry.

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Most of the problems of endodontic origin have a bacterial etiological agent. Thus, there is a continued interest in seeking more effective chemical substances that can replace the camphorated paramonochiorophenol or antibiotics as intracanal medicaments. Among the possible substances, ozone has some interesting biological characteristics: bactericidal action, debriding effect, angiogenesis stimulation capacity and high oxidizing power. The purpose of this study was to chemically evaluate the presence of ozone in sunflower, castor, olive and almond oil, as well as in propylene glycol and byproducts of ozonation, such as formaldehyde. These compounds were ozonized, inserted into empty and sterile vials, and analyzed by testing the reaction between ozone and indigo, for determining the presence of ozone, and subjected to the chromotropic acid test for determining the presence of formaldehyde. It was observed complete absence of ozone in all samples tested and presence of formaldehyde. The bactericidal and healing action of ozonized oils could be attributed to products formed by the ozonation of mineral oils, such as formaldehyde, not to the ozone itself.

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Numerical modeling of the interaction among waves and coastal structures is a challenge due to the many nonlinear phenomena involved, such as, wave propagation, wave transformation with water depth, interaction among incident and reflected waves, run-up / run-down and wave overtopping. Numerical models based on Lagrangian formulation, like SPH (Smoothed Particle Hydrodynamics), allow simulating complex free surface flows. The validation of these numerical models is essential, but comparing numerical results with experimental data is not an easy task. In the present paper, two SPH numerical models, SPHysics LNEC and SPH UNESP, are validated comparing the numerical results of waves interacting with a vertical breakwater, with data obtained in physical model tests made in one of the LNEC's flume. To achieve this validation, the experimental set-up is determined to be compatible with the Characteristics of the numerical models. Therefore, the flume dimensions are exactly the same for numerical and physical model and incident wave characteristics are identical, which allows determining the accuracy of the numerical models, particularly regarding two complex phenomena: wave-breaking and impact loads on the breakwater. It is shown that partial renormalization, i.e. renormalization applied only for particles near the structure, seems to be a promising compromise and an original method that allows simultaneously propagating waves, without diffusion, and modeling accurately the pressure field near the structure.

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A HPLC-ESI-IT-MSn method, based on high-performance liquid chromatography coupled to electrospray negative ionization multistage ion trap mass spectrometry, was developed for rapid identification of 24 flavonoid and naphthopyranone compounds. The methanol extracts of the capitulae and scapes of P. chiquitensis exhibited mutagenic activity in the Salmonella/microsome assay, against strain TA97a. © 2013 by the authors.

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The Schiff base thiophenyl-2-methylidene-2-aminophenol (ImineOH) is obtained from a stoichiometric mixture of 2-thiophenecarboxaldehyde and 2-aminophenol in ethanol under reflux at 90 C. Its crystal structure is determined by single crystal X-ray diffraction. ImineOH packs in an orthorhombic unit cell in the Pbca space group with the unit cell parameters a = 16.942(4) Å, b = 13.4395(11) Å, and c = 17.5857(12) Å, V = 4004.1(10) Å3, Z = 16. Strong hydrogen bonds are present in the ImineOH structure. Apart from the X-ray study, ImineOH was characterized by elemental analysis (CHN-S) and FT-IR (4000 cm-1 to 400 cm-1), UV-Vis and 13C, 1H, and 15N NMR spectroscopic measurements. © 2013 Pleiades Publishing, Ltd.

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Correlative fractography is a new expression proposed here to describe a new method for the association between scanning electron microscopy (SEM) and light microscopy (LM) for the qualitative and quantitative analysis of fracture surfaces. This article presents a new method involving the fusion of one elevation map obtained by extended depth from focus reconstruction from LM with exactly the same area by SEM and associated techniques, as X-ray mapping. The true topographic information is perfectly associated to local fracture mechanisms with this new technique, presented here as an alternative to stereo-pair reconstruction for the investigation of fractured components. The great advantage of this technique resides in the possibility of combining any imaging methods associated with LM and SEM for the same observed field from fracture surface. © Microscopy Society of America 2013.

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Tartrate-resistant acid (ACP) and alkaline phosphatase (ALP) activities were evaluated in the serum and bone of broiler chicks fed with various amounts of non-phytate phosphorus (NPP) or phytase. Data were analysed using a 4×3 factorial design containing four NPP levels per period. Analyses were performed in chicks aged 1-21 days (0.21; 0.29; 0.37; 0.45 ppm) and 36-42 days (0.13; 0.21; 0.29; 0.37 ppm) and under three different phytase level treatments (0, 500 and 1000 FTU/kg) for each period. In 42-day-old animals, the serum ACP and ALP activities did not differ in response to NPP and phytase levels and bone ACP activity decreased with increased phosphorus levels. We observed effects on ALP activity by approximately 70% in lower phosphorus (0.13 and 0.21) levels without phytase. The phytase addition decreased (P<0.05) ALP values in lower phosphorus levels. The bone ALP and ACP levels of 21-day-old animals were not affected by phosphorus or phytase. Pi depletion induces a significant increase in alkaline phosphatase synthesis, suggesting that the function of this enzyme is downregulated by phosphorus. © 2013 Copyright Taylor and Francis Group, LLC.