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301.
302.
Bianca Pérez Sandra Antunes Lídia M. Gonçalves Ana Domingos José R. B. Gomes Paula Gomes Cátia Teixeira 《Journal of computer-aided molecular design》2013,27(9):823-835
Babesia bigemina is a protozoan parasite that causes babesiosis, a disease with a world-wide distribution in mammals, principally affecting cattle and man. The unveiling of the genome of B. bigemina is a project in active progress that has already revealed a number of new targets with potential interest for the design of anti-babesiosis drugs. In this context, babesipain-1 has been identified as a proteolytically active enzyme whose three-dimensional structure has not been resolved yet, but which is known to be inhibited by cysteine proteases inhibitors such as E64, ALLN, leupeptin, and vinyl sulfones. In this work, we introduce (1) a homology model of babesipain-1; (2) a comparison between babesipain-1 and falcipain-2, a cysteine protease of the malaria parasite Plasmodium falciparum; (3) in vitro data for babesipain-1 inhibition by HEDICINs and HECINs, previously reported as modest inhibitors of falcipain-2; and (4) the docked binding conformations of HEDICINs and HECINs in the model of babesipain-1. HEDICINs presented similar preferred binding conformations for both babesipain-1 and falcipain-2. However, in vitro bioassay shows that HEDICINs and HECINs are better inhibitors of babesipain-1 than of falcipain-2, which could be explained by observed differences between the active pockets of these proteins in silico. Results presented herein provide a valuable contribution to future computer-aided molecular design of new babesipain-1 inhibitors. 相似文献
303.
Jürgen-Hinrich Fuhrhop Uwe Bindig Corinna Demoulin Bianca Rosengarten Ulrich Siggel 《Macromolecular Symposia》1994,80(1):63-82
Some water-soluble porphyrins aggregate in aqueous media to form fibrous assemblies. When polynucleotides are used as matrices, porphyrin monomers are aligned at the periphery or intercalated. Porphyrin-porphyrin interactions hardly occur. Metal-metal or metal-ligand-metal interactions have been observed in oxo-oligomers, pyrazine-bridged dimers and radical dimers. β-Substituted metallo-porphyrins, however, form no polymers. The only linear polymerization, which has so far been observed in molecular asemblies, occurs with amphiphilic porphyrin amides, amines and carboxylates and their metal complexes in water and of bacteriochlorophyll in DMF/water. These compounds form long-lived high molecular weight micellar, inverse micellar and vesicular fibers spontaneously in aqueous media. The porphyrin fibers in water are about 4-6 nm thick and up to several of μm long. 相似文献
304.
A left-unilateral matrix equation is an algebraic equation of the form a
0+a
1
x+a
2
x
2+·+a
n
x
n
=0 where the coefficients a
r
and the unknown x are square matrices of the same order and all coefficients are on the left (similarly for a right-unilateral equation). Recently certain perturbative solutions of unilateral equations and their properties have been discussed. We present a unified approach based on the generalized Bezout theorem for matrix polynomials. Two equations discussed in the literature, their perturbative solutions and the relation between them are described. More abstractly, the coefficients and the unknown can be taken as elements of an associative, but possibly noncommutative, algebra. 相似文献
305.
Bianca F Bonini aetano Maccagnani ermana Mazzanti Piero Piccinelli 《Tetrahedron letters》1979,20(41):3987-3990
The reaction of organolithium compounds with stilbene episulphoxides and episulphides leads to stereospecific desulphurization and to ring opening. The stereochemistry of the latter reaction depends on the structural features. 相似文献
306.
307.
δ-Deprotonation of amino radical cation occurs competitively with intramolecular hydrogen abstraction or aromatic amination depending on the acidity of the medium. 相似文献
308.
309.
Bianca Antonioli David J. Bray Jack K. Clegg Katrina A. Jolliffe Kerstin Gloe Karsten Gloe Leonard F. Lindoy 《Polyhedron》2007
Three copper(II) complexes derived from 2-(hydroxymethyl)pyridine (LH) have been synthesised and a comparative X-ray investigation of their respective crystal structures undertaken. In the absence of added base, LH reacts with copper(II) chloride or nitrate to yield the five-coordinate [Cu(LH)2Cl]Cl and six-coordinate [Cu(LH)2(NO3)2] species. In the chloro complex the coordination geometry is distorted trigonal bipyramidal, with the pyridyl nitrogens occupying the axial position and two hydroxyl oxygens from the bidentate ligands together with a chloro group occupying the equatorial sites. The structure of the nitrate species, published previously, has been reinvestigated at low temperature in order to specify the weak interactions in the crystal; it contains two molecules of bidentate LH bound trans in the equatorial plane while monodentate nitrato ligands occupy the axial sites. In each of these complexes the hydroxyl protons act as hydrogen bond donors, interacting with the non-coordinated chloride anion in [Cu(LH)2Cl]Cl and the coordinated nitrato groups in [Cu(LH)2(NO3)2] to form bridged, hydrogen-bonded, copper(II)-organic arrays in each case; offset face-to-face π-stacking in the latter produces a two dimensional structure. Further weak CH?Cl, CH?O interactions stabilise both arrangements. The X-ray structure of the complex [Cu(L)2] · 4H2O containing the deprotonated ligand is also described. The presence of the latter results in the above hydrogen bonding arrangements being ‘switched off’ and instead a new two-dimensional network involving bridging tetrameric water clusters hydrogen bound to adjacent ligand hydroxo groups to give extended sheets is generated; offset face-to-face π-stacking occurs between sheets to yield a three dimensional array. 相似文献
310.
dos Santos PA Amarante MF Pereira AM Bertoni B França SC Pessoa C de Moraes MO Costa-Lotufo LV Pereira MR Lopes NP 《Chemical & pharmaceutical bulletin》2004,52(12):1433-1435
This work reports for the first time the production a furanoheliangolide (goyazensolide) by plant cell culture. Monitoring of the goyazensolide metabolism revealed that the maximum production occurred during the lag phase of the Lychnophora ericoides callus culture. The antiproliferative activity of obtained goyazensolide was evaluated against seven cancer cell lines using MTT assay. The results revealed a potent cytotoxic activity for the furaheliangolide with IC50 values in the range of 0.06 microg/ml for CEM leukemia cells to 0.75 microg/ml for B16 melanome cells. 相似文献