Acetylcholinesterase (AChE) enzymes play an essential role in the development of Alzheimer's disease (AD). Its excessive activity causes several neuronal problems, particularly psychopathies and ...neuronal cell death. A bioactive pose on the
AChE B site of the human acetylcholinesterase (
AChE) enzyme employed in this investigation, which was obtained from the Protein Data Bank (PDB ID 4EY6), allowed for the prediction of the binding affinity and free binding energy between the protein and the ligand. Virtual screening was performed to obtain structures similar to Galantamine (GNT) with potential
AChE activity. The top 200 hit compounds were prioritized through the use of filters in ZincPharmer, with special features related to the pharmacophore. Critical analyses were carried out, such as hierarchical clustering analysis (HCA), ADME/Tox predictions, molecular docking, molecular simulation studies, synthetic accessibility (SA), lipophilicity, water solubility, and hot spots to confirm the stable binding of the two promising molecules (ZINC16951574-LMQC2, and ZINC08342556-LMQC5). The metabolism prediction, with metabolites M3-2, which is formed by Glutathionation reaction (Phase II), M1-2, and M2-2 formed from the reaction of S-oxidation and Aliphatic hydroxylation (Phase I), were both reactive but with no side effects. Theoretical synthetic routes and prediction of synthetic accessibility for the most promising compounds are also proposed. In conclusion, this study shows that in silico modeling can be used to create new drug candidate inhibitors for
AChE. The compounds ZINC16951574-LMQC2, and ZINC08342556-LMQC5 are particularly promising for oral administration because they have a favorable drug-likeness profile, excellent lipid solubility, high bioavailability, and adequate pharmacokinetics.
The adsorption of Acid blue 25, basic blue 9, basic violet 3, Pb2+, Ni2+, Zn2+ and Cd2+ ions has been studied in single and dye–metal binary solutions using two mineral materials: Clinoptilolite (CL) ...and ER (Erionite). These zeolites were characterized by FT-IR spectroscopy; potentiometric titration and nitrogen adsorption isotherms at 77 K to obtain their textural parameters. Results indicated that ER has an acidic character and a high specific surface (401 m2 g−1) in contrast with the zeolite CL (21 m2 g−1). Surprisingly, the removal of dyes was very similar for the two zeolites and they showed a considerable selectivity by the basic dyes in comparison with the acid dyes. In the case of heavy metals, ER was more effective in the adsorption process showing a selectivity of: Pb2+ > Ni2+ > Zn2+ > Cd2+. In the multicomponent adsorption experiments an antagonistic effect was observed in the removal of basic dyes and heavy metals. Particularly, the adsorbed amount of basic violet 3 decreased more significantly when the heavy metals are presents in contrast with the basic blue 9.
► Adsorption of dyes and heavy metals was studied in single and dye–metal solutions. ► Two natural zeolites: Clinoptilolite and Erionite were used as sorbents. ► The zeolites are more efficient to remove cationic dyes. ► In dye–metal binary solutions one antagonistic effect was observed in the adsorption of dyes and heavy metals.
One of the most important applications of genomic selection in maize breeding is to predict and identify the best untested lines from biparental populations, when the training and validation sets are ...derived from the same cross. Nineteen tropical maize biparental populations evaluated in multienvironment trials were used in this study to assess prediction accuracy of different quantitative traits using low-density (~200 markers) and genotyping-by-sequencing (GBS) single-nucleotide polymorphisms (SNPs), respectively. An extension of the Genomic Best Linear Unbiased Predictor that incorporates genotype × environment (GE) interaction was used to predict genotypic values; cross-validation methods were applied to quantify prediction accuracy. Our results showed that: (1) low-density SNPs (~200 markers) were largely sufficient to get good prediction in biparental maize populations for simple traits with moderate-to-high heritability, but GBS outperformed low-density SNPs for complex traits and simple traits evaluated under stress conditions with low-to-moderate heritability; (2) heritability and genetic architecture of target traits affected prediction performance, prediction accuracy of complex traits (grain yield) were consistently lower than those of simple traits (anthesis date and plant height) and prediction accuracy under stress conditions was consistently lower and more variable than under well-watered conditions for all the target traits because of their poor heritability under stress conditions; and (3) the prediction accuracy of GE models was found to be superior to that of non-GE models for complex traits and marginal for simple traits.
Hydrogen production by H
2
S catalytic thermal decomposition was studied using Co mesostructured catalysts, directly synthesized by the Evaporation-Induced Self-Assembly method with molar ratios ...Co/Si of 0.01, 0.05, and 0.10. Cobalt was incorporated into the tetracoordinate silica structure, and lesser amounts of cobalt were left outside the structure in the spinel species of Co
3
O
4
. The H
2
S decomposition reaction was conducted at 400–800 °C under atmospheric pressure and continuous flow. The catalytic activity of catalysts was increased with the rising of temperature, reaching H
2
maximum conversions at 800 °C; the conversion at this temperature for 0.01Co–SBA-15 was 28.4%, 0.05Co–SBA-15 was 29.5%, and 38.0% for 0.10Co–SBA-15. All catalysts showed high stability during the reaction without apparent deactivation, and the best activity was for 0.10Co–SBA-15, with a reaction rate of 0.63 mol h
−1
g
−1
and an energy activation of 51 kJ mol
−1
. During the reaction, cobalt oxidized phases were transformed into the sulphurated phase CoS by simultaneous reduction and sulphuration processes, which are due to the stream of H
2
S and the temperature. On the other hand, the sulfur formed was condensed as a yellow solid in the reactor outlet. The results showed that the experimental approach is an efficient alternative for synthesizing Co catalysts under soft conditions, with high activity and stability in H
2
and sulfur production using a problematic gas.
Graphical Abstract
ABSTRACT
We study the star formation rate (SFR), stellar mass (M⋆), and the gas metallicity (Z) for 4636 galaxy pairs using the Galaxy And Mass Assembly (GAMA) survey. Our galaxy pairs lie in a ...redshift range of 0 < z < 0.35, mass range of 7.5 < log(M⋆/M⊙) < 11.5 and ΔV < 1000 km s−1. We explore variations in SFR and Z from three point of views: multiplicity, pair separation, and dynamics. We define multiplicity as the number of galaxies paired with a single galaxy, and analyzed for the first time variations in SFR and Z for both, single pairs and pairs with higher multiplicity. For the latter, we find SFR enhancements from 0.025–0.15 dex, that would shift the M–SFR relation of single pairs by 27${{\ \rm per\ cent}}$ to higher SFRs. The effect of Z, on the other hand, is of only 4${{\ \rm per\ cent}}$. We analyse the most and least massive galaxy of major/minor pairs as a function of the pair separation. We define major pairs those with mass ratios of 0.5 < M1/M2 < 2, while pairs with more discrepant mass ratios are classified as minor pairs. We find SFR enhancements of up to two and four times with respect to their control sample, for major and minor pairs. For the case of Z, we find decrements of up to 0.08 dex for the closest pairs. When we focus on dynamics, Z enhancements are found for minor pairs with high-velocity dispersion $(\sigma _p \gt 250 \,\, \mathrm{km\, s ^{-1}})$ and high multiplicity.
In this paper, new techniques are presented to improve the performance of the optimal switching vector model predictive control. A well-defined analytic technique is proposed for the real-time ...adjustment of dynamic weighting factors, as well as a new objective function formulation. These techniques provide a dynamic controller behavior, automatically adapted to distinct operating points. This ensures better steady-state performance in different conditions while improving simultaneously the dynamic response. The proposed controller presents a lower computational load than the conventional formulation and its design requires less extensive testing. General guidelines are presented to guide the user in the controller design. Simulation and experimental results are presented, demonstrating the advantages and superior performance of the proposed controller.
Background and objective
Procedural pain in neonates has been a concern in the last two decades. The purpose of this review was to provide a critical appraisal and a synthesis of the published ...epidemiological studies about procedural pain in neonates admitted to intensive care units. The aims were to determine the frequency of painful procedures and pain management interventions as well as to identify their predictors.
Databases and data treatment
Academic Search, CINAHL, LILACS, Medic Latina, MEDLINE and SciELO databases were searched for observational studies on procedural pain in neonates admitted to intensive care units. Studies in which neonatal data could not be extracted from the paediatric population were excluded.
Results
Eighteen studies were included in the review. Six studies with the same study duration, the first 14 days of the neonate life or admission in the unit of care, identified 6832 to 42,413 invasive procedures, with an average of 7.5–17.3 per neonate per day. The most frequent procedures were heel lance, suctioning, venepuncture and insertion of peripheral venous catheter. Pharmacological and nonpharmacological approaches were inconsistently applied. Predictors of the frequency of procedures and analgesic use included the neonate's clinical condition, day of unit stay, type of procedure, parental presence and pain assessment. The existence of pain protocols was not a predictor of analgesia.
Conclusions
Painful procedures were performed frequently and often with inadequate pain management. Unlike neonate clinical factors, organizational factors may be modified to promote a context of care more favourable to pain management.
Sheep milk has a high nutritional value and high concentrations of proteins, fats, minerals, and vitamins, as compared to the milks of other domestic species. The physicochemical and nutritional ...characteristics of sheep milk can be advantageous for the manufacture of products containing prebiotic ingredients and/or probiotic bacteria, which are major categories in the functional food market. Following this technological trend, this review will address the characteristics and advantages of sheep milk as a potentially functional food, as well as the development of sheep milk dairy products containing prebiotics and/or probiotics.
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