High-frequency extensions of magnetorotational instability in astrophysical plasmas

High-frequency extensions of magnetorotational instability driven by the Velikhov effect beyond the standard magnetohydrodynamic (MHD) regime are studied. The existence of the well-known Hall regime and a new electron inertia regime is demonstrated. The electron inertia regime is realized for a lesser plasma magnetization of rotating plasma than that in the Hall regime. It includes the subregime of nonmagnetized electrons. It is shown that, in contrast to the standard MHD regime and the Hall regime, magnetorotational instability in this subregime can be driven only at positive values of dln Omega/dlnr, where Omega is the plasma rotation frequency and r is the radial coordinate. The permittivity of rotating plasma beyond the standard MHD regime, including both the Hall regime and the electron inertia regime, is calculated.

Nuclear dependence of charm production

Using data taken by SELEX during the 1996-1997 fixed target run at Fermilab, we study the production of charmed hadrons on copper and carbon targets with Sigma(-), p, pi(-), and pi(+) beams. Parametrizing the dependence of the inclusive production cross section on the atomic number A as A(alpha), we determine alpha for D(+), D(0), D(s)(+), D(+)(2010), Lambda(+)(c), and their respective anti-particles, as a function of their transverse momentum p(t) and scaled longitudinal momentum x(F). Within our statistics there is no dependence of alpha on x(F) for any charm species for the interval 0.1 < x(F) < 1.0. The average value of alpha for charm production by pion beams is alpha(meson) = 0.850 +/- 0.028. This is somewhat larger than the corresponding average alpha(baryon) = 0.755 +/- 0.016 for charm production by baryon beams (Sigma(-), p).

Performance Improvement of Tomographic Image Reconstruction Based on DSP Processors

This paper presents the use of a multiprocessor architecture for the performance improvement of tomographic image reconstruction. Image reconstruction in computed tomography (CT) is an intensive task for single-processor systems. We investigate the filtered image reconstruction suitability based on DSPs organized for parallel processing and its comparison with the Message Passing Interface (MPI) library. The experimental results show that the speedups observed for both platforms were increased in the same direction of the image resolution. In addition, the execution time to communication time ratios (Rt/Rc) as a function of the sample size have shown a narrow variation for the DSP platform in comparison with the MPI platform, which indicates its better performance for parallel image reconstruction.

PLANT LEAF IDENTIFICATION BASED ON VOLUMETRIC FRACTAL DIMENSION

Texture is an important visual attribute used to describe the pixel organization in an image. As well as it being easily identified by humans, its analysis process demands a high level of sophistication and computer complexity. This paper presents a novel approach for texture analysis, based on analyzing the complexity of the surface generated from a texture, in order to describe and characterize it. The proposed method produces a texture signature which is able to efficiently characterize different texture classes. The paper also illustrates a novel method performance on an experiment using texture images of leaves. Leaf identification is a difficult and complex task due to the nature of plants, which presents a huge pattern variation. The high classification rate yielded shows the potential of the method, improving on traditional texture techniques, such as Gabor filters and Fourier analysis.

A complex network-based approach for boundary shape analysis

This paper introduces a novel methodology to shape boundary characterization, where a shape is modeled into a small-world complex network. It uses degree and joint degree measurements in a dynamic evolution network to compose a set of shape descriptors. The proposed shape characterization method has all efficient power of shape characterization, it is robust, noise tolerant, scale invariant and rotation invariant. A leaf plant classification experiment is presented on three image databases in order to evaluate the method and compare it with other descriptors in the literature (Fourier descriptors, Curvature, Zernike moments and multiscale fractal dimension). (C) 2008 Elsevier Ltd. All rights reserved.

Plant Leaf Identification Using Gabor Wavelets

This article presents a novel method of plant classification using Gabor wavelet filters to extract texture filters in a foliar surface. The aim of this promising method is to add to the results obtained by other leaf attributes (such as shape, contour, color, among others), increasing, therefore, the percentage of classification of plant species. To corroborate the efficiency of the technique, an experiment using 20 species from Brazilian flora was done and discussed. The results are also compared with texture Fourier descriptors and cooccurrence matrices. (C) 2009 Wiley Periodicals, Inc. Int J Imaging Syst Technol, 19, 236-243, 2009; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/ima.20201

Role of Halogen Bonds in Thyroid Hormone Receptor Selectivity: Pharmacophore-Based 3D-QSSR Studies

Most physiological effects of thyroid hormones are mediated by the two thyroid hormone receptor subtypes, TR alpha and TR beta. Several pharmacological effects mediated by TR beta might be beneficial in important medical conditions such as obesity, hypercholesterolemia and diabetes, and selective TR beta activation may elicit these effects while maintaining an acceptable safety profile, To understand the molecular determinants of affinity and subtype selectivity of TR ligands, we have successfully employed a ligand- and structure-guided pharmacophore-based approach to obtain the molecular alignment of a large series of thyromimetics. Statistically reliable three-dimensional quantitative structure-activity relationship (3D-QSAR) and three-dimensional quantitative structure-selectivity relationship (3D-QSSR) models were obtained using the comparative molecular field analysis (CoMFA) method, and the visual analyses of the contour maps drew attention to a number of possible opportunities for the development of analogs with improved affinity and selectivity. Furthermore, the 3D-QSSR analysis allowed the identification of a novel and previously unmentioned halogen bond, bringing new insights to the mechanism of activity and selectivity of thyromimetics.

Three-dimensional quantitative structure-activity relationships for a large series of potent antitubercular agents

Comparative molecular field analysis (CoMFA) studies were conducted on a series of 100 isoniazid derivatives as anti-tuberculosis agents using two receptor-independent structural data set alignment strategies: (1) rigid-body fit, and (2) pharmacophore-based. Significant cross-validated correlation coefficients were obtained (CoMFA(1), q(2) = 0,75 and CoMFA(2), q(2) = 0.74), indicating the potential of the models for untested compounds. The models were then used to predict the inhibitory potency of 20 test set compounds that were not included in the training set, and the predicted values were in good agreement with the experimental results.

Quantitative structure-activity studies on a series of migrastatin analogs as inhibitors of cancer cell metastasis

Migrastatin, a macrolide natural product, and its structurally related analogs are potent inhibitors of cancer cell metastasis, invasion and migration. In the present work, a specialized fragment-based method was employed to develop QSAR models for a series of migrastatin and isomigrastatin analogs. Significant correlation coefficients were obtained (best model, q(2) = 0.76 and r(2) = 0.91) indicating that the QSAR models possess high internal consistency. The best model was then used to predict the potency of an external test set, and the predicted values were in good agreement with the experimental results (R(2) (pred) = 0.85). The final model and the corresponding contribution maps, combined with molecular modeling studies, provided important insights into the key structural features for the anticancer activity of this family of synthetic compounds based on natural products.

Structure-activity relationships for a class of selective inhibitors of the major cysteine protease from Trypanosoma cruzi

Chagas` disease is a parasitic infection widely distributed throughout Latin America, with devastating consequences in terms of human morbidity and mortality. Cruzain, the major cysteine protease from Trypanosoma cruzi, is an attractive target for antitrypanosomal chemotherapy. In the present work, classical two-dimensional quantitative structure-activity relationships (2D QSAR) and hologram QSAR (HQSAR) studies were performed on a training set of 45 thiosemicarbazone and semicarbazone derivatives as inhibitors of T. cruzi cruzain. Significant statistical models (HQSAR, q2=0.75 and r2=0.96; classical QSAR, q2=0.72 and r2=0.83) were obtained, indicating their consistency for untested compounds. The models were then used to evaluate an external test set containing 10 compounds which were not included in the training set, and the predicted values were in good agreement with the experimental results (HQSAR, [image omitted]=0.95; classical QSAR, [image omitted]=0.91), indicating the existence of complementary between the two ligand-based drug design techniques.

Comparative molecular field analysis of a series of inhibitors of HIV-1 protease

Several protease inhibitors have reached the world market in the last fifteen years, dramatically improving the quality of life and life expectancy of millions of HIV-infected patients. In spite of the tremendous research efforts in this area, resistant HIV-1 variants are constantly decreasing the ability of the drugs to efficiently inhibit the enzyme. As a consequence, inhibitors with novel frameworks are necessary to circumvent resistance to chemotherapy. In the present work, we have created 3D QSAR models for a series of 82 HIV-1 protease inhibitors employing the comparative molecular field analysis (CoMFA) method. Significant correlation coefficients were obtained (q(2) = 0.82 and r(2) = 0.97), indicating the internal consistency of the best model, which was then used to evaluate an external test set containing 17 compounds. The predicted values were in good agreement with the experimental results, showing the robustness of the model and its substantial predictive power for untested compounds. The final QSAR model and the information gathered from the CoMFA contour maps should be useful for the design of novel anti-HIV agents with improved potency.

Acridone alkaloids as potent inhibitors of cathepsin V

Cathepsin V is a lysosomal cysteine peptidase highly expressed in thymus, testis and corneal epithelium. Eleven acridone alkaloids were isolated from Swinglea glutinosa (Bl.) Merr. (Rutaceae), with eight of them being identified as potent and reversible inhibitors of cathepsin V (IC(50) values ranging from 1.2 to 3.9 mu M). Detailed mechanistic characterization of the effects of these compounds on the cathepsin V-catalyzed reaction showed clear competitive inhibition with respect to substrate, with dissociation constants (K(i)) in the low micromolar range (2, K(i) = 1.2 mu M; 6, K(i) = 1.0 mu M; 7, K(i) = 0.2 mu M; and 11, K(i) = 1.7 mu M). Molecular modeling studies provided important insight into the structural basis for binding affinity and enzyme inhibition. Experimental and computational approaches, including biological evaluation, mode of action assessment and modeling studies were successfully employed in the discovery of a small series of acridone alkaloid derivatives as competitive inhibitors of catV. The most potent inhibitor (7) has a K(i) value of 200 nM. (C) 2011 Elsevier Ltd. All rights reserved.

Discovery of New Inhibitors of Schistosoma mansoni PNP by Pharmacophore-Based Virtual Screening

Schistosomiasis is considered the second most important tropical parasitic disease, with severe socioeconomic consequences for millions of people worldwide. Schistosoma monsoni, one of the causative agents of human schistosomiasis, is unable to synthesize purine nucleotides de novo, which makes the enzymes of the purine salvage pathway important targets for antischistosomal drug development. In the present work, we describe the development of a pharmacophore model for ligands of S. mansoni purine nucleoside phosphorylase (SmPNP) as well as a pharmacophore-based virtual screening approach, which resulted in the identification of three thioxothiazolidinones (1-3) with substantial in vitro inhibitory activity against SmPNP. Synthesis, biochemical evaluation, and structure activity relationship investigations led to the successful development of a small set of thioxothiazolidinone derivatives harboring a novel chemical scaffold as new competitive inhibitors of SmPNP at the low-micromolar range. Seven compounds were identified with IC(50) values below 100 mu M. The most potent inhibitors 7, 10, and 17 with 1050 of 2, 18, and 38 mu M, respectively, could represent new potential lead compounds for further development of the therapy of schistosomiasis.

Pharmacophore-based 3D QSAR studies on a series of high affinity 5-HT(1A) receptor ligands

5-HT(1A) receptor antagonists have been employed to treat depression, but the lack of structural information on this receptor hampers the design of specific and selective ligands. In this study, we have performed CoMFA studies on a training set of arylpiperazines (high affinity 5-HT(1A) receptor ligands) and to produce an effective alignment of the data set, a pharmacophore model was produced using Galahad. A statistically significant model was obtained, indicating a good internal consistency and predictive ability for untested compounds. The information gathered from our receptor-independent pharmacophore hypothesis is in good agreement with results from independent studies using different approaches. Therefore, this work provides important insights on the chemical and structural basis involved in the molecular recognition of these compounds. (C) 2010 Elsevier Masson SAS. All rights reserved.

Unraveling an antique subduction process from metamorphic basement around Medellin city, Central Cordillera of Colombian Andes

In the surroundings of Caldas and El Retiro cities (Colombia) metamorphic rocks derived from basic and pelitic protoliths comprise the Caldas amphibole schist and the Ancon schist respectively. Subordinated metamorphosed granite bodies (La Miel gneiss) are associated to these units, and The El Retiro amphibolites, migmatites and granulites crops out eastwards of these units, separated by shear zones. The Caldas amphibole schist and the Ancon schist protoliths could have been formed in a distal marine reduced environment and amalgamated to the South American continent in an apparent Triassic subduction event. The El Retiro rocks are akin to a continental basement and possible include impure metasediments of continental margin, whose metamorphism originated granulite facies rocks and migmatites as a result of the anatexis of quartz-feldspathic rocks. The metamorphism was accompanied by intense deformation, which has juxtaposed both migmatites and granulite blocks. Afterward, heat and fluid circulation associated with the emplacement of minor igneous intrusions resulted in intense fluid-rock interaction, variations in the grain size of the minerals and, especially, intense retrograde metamorphic re-equilibrium. Thermobarometric estimations for the Caldas amphibole schist indicate metamorphism in the Barrovian amphibolite fades. The metamorphic path is counter-clockwise, but retrograde evolution could not be precisely defined. The pressures of the metamorphism in these rocks range from 6.3 to 13.5 kbar, with narrow temperature ranging from 550 to 630 degrees C. For the Ancon schist metapelites the P-T path is also counter-clockwise, with a temperature increase evidenced by the occurrence of sillimanite and the cooling by later kyanite. The progressive metamorphism event occurred at pressures of 7.6-7.2 kbar and temperatures of 645-635 degrees C for one sample and temperature between 500 and 600 degrees C under constant pressure of 6 kbar. The temperature estimated for these rocks varies between 400 and 555 degrees C at pressures of 5-6 kbar in the retrograde metamorphic path. The El Retiro rocks evidence strong decompression with narrow variation in temperature, showing pressure values between 8.7 and 2.7 kbar at temperatures of 740-633 degrees C. These metamorphic fragments of the basement in the Central Cordillera of the Colombian Andes could represent a close relationship with an antique subduction zone. (C) 2011 Elsevier Ltd. All rights reserved.