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De Andrade Antônio V. M. Da Costa Nivan B. Longo Ricardo L. Malta Oscar L. Simas Alfredo M. De Sá Gilberto F. 《Molecular Engineering》1997,7(3-4):293-308
Theoretical techniques have been developed and/or improved to predict the molecular structure of lanthanide complexes which
were used to calculate their electronic properties, in particular, their electronic spectra and energy levels necessary to
calculate the rates of energy transfer from the ligands to the metal ion. The molecular structure has been obtained by the
SMLC/AM1 (Sparkle Model for the Calculation of Lanthanide Complexes – Austin Model 1) model where the lanthanide ion is simulated
by a sparkle implemented into the AM1 Hamiltonian used to perform a HF-SCF (Hartree-Fock Self-Consistent Field) calculation.
The previous implementation of the SMLC/AM1 model (sparkle/1) involving only two parameters has been generalized to be consistent
with the AM1 Hamiltonian and the new model (sparkle/2) significantly improved the prediction of molecular structures of Eu(III)
complexes. For the electronic spectra and energy level calculations of the lanthanide complexes the model replaces the metal
ion by a point charge with the ligands held in their positions as determined by the SMLC/AM1 model, and uses a INDO/S-CI (intermediate
neglect of differential overlap/spectroscopic-configuration interaction) model. A preliminary study of the solvent effects
on the absorption spectra of the free ligand is also presented. For the ligand-lanthanide ion energy transfer Fermi's golden
rule is used with the multipolar and exchange mechanisms being implemented and tested for several complexes. These theoretical
techniques have been applied to several complexes yielding very good results when compared to experimental data as well as
predictions for the molecular and electronic structures and the relative contributions of the mechanisms for the energy transfer
rates.
This revised version was published online in June 2006 with corrections to the Cover Date. 相似文献
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Naomi Kato Simas Elisangela da Costa Lima Dellamora Jan Schripsema Celso Luiz Salgueiro Lage Alfredo Martins de Oliveira Filho Ludger Wessjohann Andrea Porzel Ricardo Machado Kuster 《Phytochemistry letters》2013,6(1):67-72
Ethanol extract obtained from dried leaves of Acmella oleracea afforded after a liquid/liquid partition procedure a larvicidal hexane fraction (LC50 = 145.6 ppm) and a non larvicidal dichloromethane one. From the inactive fraction, three amides were identified, two new structures, named deca-6,9-dihydroxy-(2E,7E)-dienoic acid isobutylamide (1), deca-8,9-dihydroxy-(2E,6Z)-dienoic acid isobutylamide (2) and the known nona-2,3-dihydroxy-6,8-diynoic acid 2-phenylethylamide (3). Bioassay-guided chromatographic fractionation of the hexane partition led to the identification of an amide mixture, nona-(2Z)-en-6,8-diynoic acid 2-phenylethylamide (4) and deca-(2Z)-en-6,8-diynoic acid 2-phenylethlylamide (5). This mixture was active against Aedes aegypti larvae at LC50 = 7.6 ppm. Low toxicity of crude extracts and derived fractions on Artemia salina nauplies showed the possibility of using them to control the A. aegypti mosquito larvae. This is the first report on larvicidal activity of acetylenic 2-phenylethylamides and their identification in A. oleracea leaves. 相似文献
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Apurv Soni Nisha Fahey Zulfiqar Bhutta Wenjun Li Tiffany Moore Simas Somashekhar Nimbalkar Jeroan Allison 《PLoS medicine》2022,19(4)
BackgroundIndia launched the National Rural Health Mission (NRHM) in 2005 to strengthen its primary healthcare system in high-focus and northeast-focus states. One of the NRHM objectives was to reduce child undernutrition in India.Methods and findingsWe used data from 1992, 1998, 2005, and 2015 National Family Health Survey (NFHS) of India to evaluate trends in child undernutrition prevalence before and after NRHM and across different categories of focus states. Stunting, Wasting, and Comprehensive Index of Anthropometric Failure (CIAF) were assessed using the World Health Organization (WHO) growth curves to assess chronic, acute, and overall undernutrition. The study included 187,452 children aged 3 years or under. Survey-weighted and confounder-adjusted average annualized reduction rates (AARRs) and predicted probability ratios were used to assess trends and socioeconomic disparities for child undernutrition, respectively. Nationwide, the prevalence of all types of undernutrition decreased from 1992 to 2015. However, the trends varied before and after NRHM implementation and differentially by focus states. After NRHM, acute undernutrition declined more rapidly among high-focus states (AARR 1.0%) but increased in normal-focus states (AARR −1.9% per year; p-value for the difference <0.001). In contrast, the prevalence of chronic undernutrition declined more rapidly (AARR 1.6%) in the normal-focus states in comparison to high-focus states (0.3%; p-value for the difference = 0.01). Income and caste-based disparities in acute undernutrition decreased but did not disappear after the implementation of the NRHM. However, similar disparities in prevalence of chronic undernutrition appear to be exacerbated after the implementation of the NRHM. Major limitations of this study include the observational and cross-sectional design, which preclude our ability to draw causal inferences.ConclusionsOur results suggests that NRHM implementation might be associated with improvement in wasting (acute) rather than stunting (chronic) forms of undernutrition. Strategies to combat undernutrition equitably, especially in high-focus states, are needed.Apurv Soni and co-workers study child undernutrition in India during implementation of the National Rural Health Mission. 相似文献
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da Silva AJ Coelho AL Simas AB Moraes RA Pinheiro DA Fernandes FF Arruda EZ Costa PR Melo PA 《Bioorganic & medicinal chemistry letters》2004,14(2):431-435
Edunol (3), a pterocarpan isolated from Harpalyce brasiliana, a plant used in the northeast of Brazil against snakebites, was obtained by synthesis and showed antimyotoxic, antiproteolytic and PLA2 inhibitor properties. These proprieties could be improved through the synthesis of a bioisoster (5), where the prenyl group was replaced by the benzyl group. 相似文献
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Colonisation of extremely acidic waters (pH 3) by aquatic angiosperms occurs widely, but is poorly documented. Unlike acid rain affected and other naturally acidic aquatic ecosystems, waters with pH 3 usually have a high conductivity, with high concentrations of SO4
2- and often high concentrations of Fe3+, other heavy metal ions and Al3+. Where Fe3+ concentration is high, as in many mine waters, it provides a strong buffering system. In such waters, the biogeochemical Fe cycle exerts over water chemistry and the availability of nutrients and carbon for organisms. Biological activity is limited by low concentrations of phosphorus and inorganic carbon (DIC), which in this pH range is essentially all in the form of dissolved CO2. A number of angiosperms grow in such waters including Phragmites australis, Typha spp. and Juncus bulbosus, though the last is the only one reported to grow totally submerged in waters with pH 3 . J. bulbosus occurs in many lignite mining lakes in Lusatia (north eastern Germany) with pH 3. The characteristics and possible survival strategies for this and other species are discussed. 相似文献
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Extraction of natural red colorants from the fermented broth of Penicillium purpurogenum using aqueous two‐phase polymer systems 下载免费PDF全文
Valéria Carvalho Santos‐Ebinuma André Moreni Lopes Adalberto Pessoa Jr. Maria Francisca Simas Teixeira 《Biotechnology progress》2015,31(5):1295-1304
Safety concerns related to the increasing and widespread application of synthetic coloring agents have increased the demand for natural colorants. Fungi have been employed in the production of novel and safer colorants. In order to obtain the colorants from fermented broth, suitable extraction systems must be developed. Aqueous two‐phase polymer systems (ATPPS) offer a favorable chemical environment and provide a promising alternative for extracting and solubilizing these molecules. The aim of this study was to investigate the partitioning of red colorants from the fermented broth of Penicillium purpurogenum using an ATPPS composed of poly(ethylene glycol) (PEG) and sodium polyacrylate (NaPA). Red colorants partitioned preferentially to the top (PEG‐rich phase). In systems composed of PEG 6,000 g/mol/NaPA 8,000 g/mol, optimum colorant partition coefficient (KC) was obtained in the presence of NaCl 0.1 M (KC = 10.30) while the PEG 10,000 g/mol/NaPA 8,000 g/mol system in the presence of Na2SO4 0.5 M showed the highest KC (14.78). For both polymers, the mass balance (%MB) and yield in the PEG phase (%ηTOP) were close to 100 and 79%, respectively. The protein selectivity in all conditions evaluated ranged from 2.0–3.0, which shows a suitable separation of the red colorants and proteins present in the fermented broth. The results suggest that the partitioning of the red colorants is dependent on both the PEG molecular size and salt type. Furthermore, the results obtained support the potential application of ATPPS as the first step of a purification process to recover colorants from fermented broth of microorganisms. © 2015 American Institute of Chemical Engineers Biotechnol. Prog., 31:1295–1304, 2015 相似文献