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排序方式: 共有158条查询结果,搜索用时 0 毫秒
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Michelle Bitencourt Matheus P. Freitas Roberto Rittner 《Journal of Molecular Structure》2007,840(1-3):133-136
The effect of attaching an additional fluorine atom at C-2 in 1-fluoropropane (FP), giving 1,2-difluoropropane (DFP), on its conformational equilibrium, is theoretically evaluated. This substitution causes critical implications on the conformer stabilities of DFP (TG, GT and GG conformations) and the steric and electrostatic interactions should favor the conformer with fluorine atoms trans. However, the gauche effect plays a major role in describing the energies balance in DFP, shifting the equilibrium towards the conformation in which the two fluorine atoms are gauche. The origin of this effect is discussed through an NBO analysis, which allows the evaluation of both classical and non-classical (hyperconjugation and bent bonds) interactions as the prevailing factors governing the conformational equilibrium of molecules containing the 1,2-difluoroethane fragment. 相似文献
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In this paper, we prove some spectral properties of the drifted Laplacian of self-shrinkers properly immersed in gradient shrinking Ricci solitons. Then we use these results to prove some geometric properties of self-shrinkers. For example, we describe a collection of domains in the ambient space that cannot contain self-shrinkers. 相似文献
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Mi-Yeon Jang Xiao-Ping Song Mathy Froeyen Philippe Marlière Eveline Lescrinier Jef Rozenski Piet Herdewijn 《Chemistry & biology》2013,20(3):416-423
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Jeferson Rodrigo Souza Pina Joo Victor Silva-Silva Josiwander Miranda Carvalho Heriberto Rodrigues Bitencourt Luciano Almeida Watanabe Juan Matheus Pereira Fernandes Guilherme Eduardo de Souza Anna Caroline Campos Aguiar Rafael Victorio Carvalho Guido Fernando Almeida-Souza Ktia da Silva Calabrese Patrícia Santana Barbosa Marinho Andrey Moacir do Rosario Marinho 《Molecules (Basel, Switzerland)》2021,26(11)
The natural compound ravenelin was isolated from the biomass extracts of Exserohilum rostratum fungus, and its antimicrobial, antiplasmodial, and trypanocidal activities were evaluated. Ravenelin was isolated by column chromatography and HPLC and identified by NMR and MS. The susceptibility of Gram-positive and Gram-negative bacteria strains to ravenelin was determined by microbroth dilution assay. Cytotoxicity was evaluated in hepatocarcinoma cells (HepG2) and BALB/c peritoneal macrophages by using MTT. SYBR Green I-based assay was used in the asexual stages of Plasmodium falciparum. Trypanocidal activity was tested against the epimastigote and intracellular amastigote forms of Trypanosoma cruzi. Ravenelin was active against Gram-positive bacteria strains, with emphasis on Bacillus subtilis (MIC value of 7.5 µM). Ravenelin’s antiparasitic activities were assessed against both the epimastigote (IC50 value of 5 ± 1 µM) and the intracellular amastigote forms of T. cruzi (IC50 value of 9 ± 2 µM), as well as against P. falciparum (IC50 value of 3.4 ± 0.4 µM). Ravenelin showed low cytotoxic effects on both HepG2 (CC50 > 50 µM) and peritoneal macrophage (CC50 = 185 ± 1 µM) cells with attractive selectivity for the parasites (SI values > 15). These findings indicate that ravenelin is a natural compound with both antibacterial and antiparasitic activities, and considerable selectivity indexes. Therefore, ravenelin is an attractive candidate for hit-to-lead development. 相似文献
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Carlos Eduardo Barão Leandro Daniel de Paris João Henrique Dantas Matheus Mendonça Pereira Lucio Cardozo Filho Heizir Ferreira de Castro Gisella Maria Zanin Flavio Faria de Moraes Cleide Mara Faria Soares 《Applied biochemistry and biotechnology》2014,172(1):263-274
The use of lipases in industrial processes can result in products with high levels of purity and at the same time reduce pollutant generation and improve both selectivity and yields. In this work, lipase from Thermomyces lanuginosus was immobilized using two different techniques. The first involves the hydrolysis/polycondensation of a silica precursor (tetramethoxysilane (TMOS)) at neutral pH and ambient temperature, and the second one uses tetraethoxysilane (TEOS) as the silica precursor, involving the hydrolysis and polycondensation of the alkoxide in appropriate solvents. After immobilization, the enzymatic preparations were dried using the aerogel and xerogel techniques and then characterized in terms of their hydrolytic activities using a titrimetric method with olive oil and by the formation of 2-phenylethyl acetate in a transesterification reaction. The morphological properties of the materials were characterized using scanning electron microscopy, measurements of the surface area and pore size and volume, thermogravimetric analysis, and exploratory differential calorimetry. The results of the work indicate that the use of different silica precursors (TEOS or TMOS) and different drying techniques (aerogel or xerogel) can significantly affect the properties of the resulting biocatalyst. Drying with supercritical CO2 provided higher enzymatic activities and pore sizes and was therefore preferable to drying, using the xerogel technique. Thermogravimetric analysis and differential scanning calorimetry analyses revealed differences in behavior between the two biocatalyst preparations due to the compounds present. 相似文献
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Vanézia L. Silva Ruy Carvalho Matheus P. Freitas Cláudio F. Tormena Walclée C. Melo 《Structural chemistry》2007,18(5):605-609
Spectrometric and theoretical tools have been employed in this study in order to elucidate the structures of DTPA (diethylenetriaminepentaacetic
acid) complexed to copper and lead. Mass spectrometry allowed determining the 1:1 stoichiometry of metal:ligand, while infrared
spectroscopy demonstrated that both N and O are sites for complexation. 13C NMR analysis showed the existence of free and complexed carboxyl groups, due to a straight singlet at 180.7 ppm (free carboxylic
13C) and to a broad signal at 179.3 ppm (complexed carboxylic 13C, 2
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Pb…O=C). A distorted NMR signal were observed for the Cu–DTPA carboxyl group, due to the Cu2+ paramagnetism. Based on the spectrometric evidences for the metal–DTPA structures, DFT optimizations were carried out and
an octahedral-like arrangement for the Cu complex and a “shell-like” arrangement for the Pb complex, both hexa-coordinated,
were then proposed for the structures of the titled compounds.
相似文献
Ruy CarvalhoEmail: |
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