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41.
Vincenzo G. Albano Carlo Castellari Cristina Femoni M. Carmela Iapalucci Giuliano Longoni Magda Monari Stefano Zacchini 《Journal of Cluster Science》2001,12(1):75-87
The new Au8{Fe(CO)4}4(P^P)2 and Au6Cu2{Fe(CO)4}4(P^P)2 (P^P=dppm, dppe) neutral cluster compounds were isolated in good yields by condensation of the [Au3{Fe(CO)4}2(P^P)]- anions with Au(SEt2)Cl and CuCl, respectively, and have been characterized by IR, NMR and microanalyses. The molecular structures of Au8{Fe(CO)4}4(dppe)2 and Au6Cu2{Fe(CO)4}4(dppe)2 have been determined by X-ray diffraction studies. Both molecules adopt a stereogeometry of the heavy atoms consisting of a triangulated and corrugated ribbon twisted around the elongation direction. Contrary to the expectations the latter displays the two copper atoms in the sites of highest connectivity. This implies that site exchange between copper and gold occurs during the synthesis. 相似文献
42.
Pedro A. Fernandes Elsa S. Henriques Vineet Pande Maria. J. Ramos Ana R. R. Maia André A. S. Almeida Bruno F. B. Silva Carla M. S. Ribeiro César F. B. Ribeiro David S. M. Ribeiro Diana A. P. Fonseca Eva M. S. Cunha Filipe R. N. C. Maia Joana A. A. Pereira João P. G. Pacheco Joaquim A. A. D. Ferreira Liliana R. C. Matos Manuel A. B. P. Pinto Maria C. S. Borges Paulo J. C. R. Magalhães Pedro F. R. D. Teixeira Pedro N. B. C. Veloso Ricarte J. F. Ferreira Sandro S. Gomes Tiago F. Barros Tiago S. J. T. Selão Virgínia M. M. C. Fernandes 《Theoretical chemistry accounts》2005,113(4):197-204
We present a series of new inhibitors of the association between nuclear factor kappa B (NF-B) and the corresponding B site in DNA. They were designed using the lead compound 15-deoxy-12,14 -prostaglandin J2 (PGJ2), which is a natural product with demonstrated inhibitory efficiency for this system. First, the binding mode of PGJ2 to NF-B was unraveled by GOLD docking calculation. Subsequently, substitutions were made to PGJ2 to optimize its association with NF-B. Care was taken not to strongly increase the reactivity of the new compounds, and to keep the overall shape, size and hydrophilicity of the lead compound, which should render them a similar bioavailability. Molecular mechanics calculations were performed to decide on the suitability of the substitutions, and to evaluate the energies of association with NF-B. Density functional theory calculations were performed also to study the overall reactivity of the substituted drugs towards NF-B. Important general conclusions were obtained, concerning the improvement of these natural inhibitors; namely, a set of rational methodologies were deduced to improve the association between the PGJ2 derivatives and NF-B, and their efficiency demonstrated by generating a set of substituted complexes, some of them with a very much increased affinity for NF-B, opening new doors to enlarge the therapeutic capabilities of this class of drugs. 相似文献
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44.
Mónica S. Estevão Filipe J.S. Duarte Eduarda Fernandes A. Gil Santos M. Manuel B. Marques 《Tetrahedron letters》2012,53(16):2132-2136
Several trifluoromethylated compounds were reacted with indole sodium salt, leading to monofluorinated compounds. The unexpected products formation was rationalized by DFT calculations. 相似文献
45.
Few results are available in the mathematical literature for studying the structure of the singular set of a weak solution u of F(x,u,Du)=0. This paper provides new techniques to analyse such a set when u is semiconcave and F is a nonlinear convex function with respect to p. The main objective achieved here is a classification of the singularities of u that propagate along Lipschitz arcs. Such a propagation phenomenon is also described by means of a generalized characteristics inclusion. 相似文献
46.
Costa M Areias F Castro M Brea J Loza MI Proença F 《Organic & biomolecular chemistry》2011,9(11):4242-4249
A one-pot procedure was developed for the synthesis of novel 3-[amino(methoxy)methylene]-2-oxo-3,4-dihydro-2H-chromen-4-yl)-3-cyanoacetamides and chromeno[3,4-c]pyridine-1-carbonitriles from the reaction of 2-oxo-2H-chromene-3-carbonitriles and cyanoacetamides. These chromene derivatives were identified as new scaffolds for adenosine receptors and the hits 3a, 3c, 5a, and 5b were found. 相似文献
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48.
Filipe J. Marques M. Theodor Loots Andriëtte Bekker 《Mathematical Methods in the Applied Sciences》2019,42(17):5718-5735
Series representations for several density functions are obtained as mixtures of generalized gamma distributions with discrete mass probability weights, by using the exponential expansion and the binomial theorem. Based on these results, approximations based on mixtures of generalized gamma distributions are proposed to approximate the distribution of the sum of independent random variables, which may not be identically distributed. The applicability of the proposed approximations are illustrated for the sum of independent Rayleigh random variables, the sum of independent gamma random variables, and the sum of independent Weibull random variables. Numerical studies are presented to assess the precision of these approximations. 相似文献
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50.
Filipe Monteiro-Silva Carla Queirs Andreia Leite María T. Rodríguez María J. Rojo Toms Torroba Rui C. Martins Ana M. G. Silva Maria Rangel 《Molecules (Basel, Switzerland)》2021,26(16)
Functional organic dyes play a key role in many fields, namely in biotechnology and medical diagnosis. Herein, we report two novel 2,3- and 3,4-dihydroxyphenyl substituted rosamines (3 and 4, respectively) that were successfully synthesized through a microwave-assisted protocol. The best reaction yields were obtained for rosamine 4, which also showed the most interesting photophysical properties, specially toward biogenic amines (BAs). Several amines including n- and t-butylamine, cadaverine, and putrescine cause spectral changes of 4, in UV–Vis and fluorescence spectra, which are indicative of their potential application as an effective tool to detect amines in acetonitrile solutions. In the gas phase, the probe response is more expressive for spermine and putrescine. Additionally, we found that methanolic solutions of rosamine 4 and n-butylamine undergo a pink to yellow color change over time, which has been attributed to the formation of a new compound. The latter was isolated and identified as 5 (9−aminopyronin), whose solutions exhibit a remarkable increase in fluorescence intensity together with a shift toward more energetic wavelengths. Other 9-aminopyronins 6a, 6b, 7a, and 7b were obtained from methanolic solutions of 4 with putrescine and cadaverine, demonstrating the potential of this new xanthene entity to react with primary amines. 相似文献