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101.
Jiri Kos Gilles Degotte Dominika Pindjakova Tomas Strharsky Timotej Jankech Tomas Gonec Pierre Francotte Michel Frederich Josef Jampilek 《Molecules (Basel, Switzerland)》2022,27(22)
Due to the urgent need of innovation in the antimalarial therapeutic arsenal, a series of thirty-seven ring-substituted N-arylcinnamanilides prepared by microwave-assisted synthesis were subjected to primary screening against the chloroquine-sensitive strain of P. falciparum 3D7/MRA-102. The lipophilicity of all compounds was experimentally determined as the logarithm of the capacity factor k, and these data were subsequently used in the discussion of structure-activity relationships. Among the screened compounds, fourteen derivatives exhibited IC50 from 0.58 to 31 µM, whereas (2E)-N-(4-bromo-2-chlorophenyl)-3-phenylprop-2-enamide (24) was the most effective agent (IC50 = 0.58 µM). In addition, (2E)-N-[2,6-dibromo-4-(trifluoromethyl)- phenyl]-3-phenylprop-2-enamide (36), (2E)-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-phenylprop- 2-enamide (18), (2E)-N-(2-bromo-5-fluorophenyl)-3-phenylprop-2-enamide (23), and (2E)-3-phenyl-N-(3,4,5-trichlorophenyl)prop-2-enamide (33) demonstrated efficacy in the IC50 range from 2.0 to 4.3 µM, comparable to the clinically used standard chloroquine. The results of a cell viability screening performed using THP1-Blue™ NF-κB cells showed that none of these highly active compounds displayed any significant cytotoxic effect up to 20 μM, which makes them promising Plasmodium selective substances for further investigations. 相似文献
102.
Juan B. Arellano B. Bangar Raju† K. Razi Naqvi Tomas Gillbro‡ 《Photochemistry and photobiology》1998,68(1):84-87
Abstract— In this short communication we present the stoichiometric ratio of bacteriochlorophyll, bacteriopheophytin and carotenoids in a few photosynthetic purple bacteria complexes (whose two-dimensional or three-dimensional structures are well known) determined using the spectrum-reconstruction method (SRCM). An important conclusion of our pigment stoichiometric analysis is the evidence for the absence of the second carotenoid in the light-harvesting complex 2 (LH2). In the process, we also highlight the useful application of SRCM in determining the molar extinction coefficients of carotenoids present in LH1, LH2 or reaction centers for which these values are not known due to isolation problems and/or stability. 相似文献
103.
Predictions of the “redox” and “complex” schemes for the Fe3+ catalyzed decomposition of H2O2 have been compared with published and new experimental data by numerical integratior of the appropriate complete sets of differential equations. Apparent discrepancies for the redox scheme at high Fe3+/H2O2 ratios are shown to disappear in the complete treatment, and inconsistencies of the complex scheme with both kinetic data and spectroscopic measurements are pointed out. 相似文献
104.
105.
Ajay N. Jain Thomas G. Dietterich Richard H. Lathrop David Chapman Roger E. Critchlow Jr. Barr E. Bauer Teresa A. Webster Tomas Lozano-Perez 《Journal of computer-aided molecular design》1994,8(6):635-652
Summary Building predictive models for iterative drug design in the absence of a known target protein structure is an important challenge. We present a novel technique, Compass, that removes a major obstacle to accurate prediction by automatically selecting conformations and alignments of molecules without the benefit of a characterized active site. The technique combines explicit representation of molecular shape with neural network learning methods to produce highly predictive models, even across chemically distinct classes of molecules. We apply the method to predicting human perception of musk odor and show how the resulting models can provide graphical guidance for chemical modifications. 相似文献
106.
Attempts to characterize nucleic acid-silver interactions raise questions about how the free nucleic acid bases interact with silver ions in dilute aqueous solution. Studies of ultraviolet and infrared dichroism lead to the conclusion that with silver(I) ions in dilute solution adenine forms linear polymers, whereas 1-methyladenine forms dimers. The composition and structure of the complexes are further discussed against the background of the spectroscopic results. 相似文献
107.
We present a novel Monte Carlo algorithm for N diffusing finite particles that react on collisions. Using the theory of first-passage processes and time dependent Green's functions, we break the difficult N-body problem into independent single- and two-body propagations circumventing numerous diffusion hops used in standard Monte Carlo simulations. The new algorithm is exact, extremely efficient, and applicable to many important physical situations in arbitrary integer dimensions. 相似文献
108.
Highly photoconductive properties are reported for organic-inorganic hybrid sol-gel thin film materials composed of a classical poly(vinylcarbazole)/2,4,7-trinitro-9-fluorenone (PVK/TNF) polymeric mixture, entrapped in a SiO(2) matrix, whose pores have been chemically modified by organic functional groups. The highest photosensitivity obtained, 3.4 x 10(-10) cm Omega(-1) W(-1) at E 22 V microm(-)1, at the optimum molar ratio between the active components, TNF, PVK, and SiO(2), is in the range of the highest values ever reported for any PVK/TNF-based classical photoconductive material. It is demonstrated that the PVK/TNF-based sol-gel films follow Onsager's classical charge-generation model. The analysis of the photocurrent efficiency (Phi) of PVK/TNF-based sol-gel films by such a model provides the primary quantum yield of thermalized pair formation and the initial thermalized pair distance, phi(0) = 0.12 and r(0) = 66.1 Angstrom, respectively, for the optimized sample. As a result of Onsager's analysis, a notorious improvement of the photocurrent generation process was achieved for low TNF concentrations. 相似文献
109.
Evidence is presented for normal-spinel domain of homogeneity between the compositions InS1.50?ε and InS1.35. Structural study of a single crystal of composition InS1.44 indicates indium vacancies on the tetrahedral sites. The compound In2S3, regardless of conditions of formation, is a tetragonal superstructure of the spinel lattice (a0) with and c = 3a0. The spinel-type domain shows peritectic decomposition at 850°C for the composition InS1.40. 相似文献
110.