Comprehensive Set Of Analyses Research Articles

Metal complexes featuring a quinazoline schiff base ligand and glycine: synthesis, characterization, DFT and molecular docking analyses revealing their potent antibacterial, anti-helicobacter pylori, and Anti-COVID-19 activities

Mixed ligand complexes of manganese(II), cobalt(II), copper(II), and cadmium(II)with an innovative Schiff base ligand denoted as (L1), 4-(2-((1E,2E)-1-(2-(p-tolyl)hydrazineylidene)propan-2-ylidene)hydrazineyl), served as the principal ligand, while glycine (L2) was employed as secondary ligand were successfully effectively characterized through a comprehensive set of analyses, including Elemental analysis, UV–Visible, FT-IR, Mass spectra, and conductometric measurements. Density functional theory (DFT) computations were executed to discern the enduring electronic arrangement, the energy gap, dipole moment and chemical hardness of the hybrid ligand assemblies. The proposed geometry for the complexes is a distorted octahedral structure. The antimicrobial efficacy of these compounds was assessed against a range of bacterial and fungal strains. Notably, these complexes exhibited promising antimicrobial activities, with the cadmium (II) complex demonstrating superior efficacy towards all tested organisms. These compounds were also examined for their antibiotic properties against H. pylori to explore their broader medical potential. The Schiff base ligand and its corresponding metal complexes displayed substantial potential as an antibiotic against H. pylori. Additionally, the antitumor potential of the synthesized complexes was assessed against MCF-7 (Breast carcinoma) cells—the Cu (II) complex demonstrated superior activity with the lowest IC50 value compared to cisplatin. Moreover, it exhibited reduced cytotoxicity towards normal cells (VERO cells) compared to cisplatin, establishing it as the most potent compound in the study. Furthermore, molecular docking was explored of the Schiff base ligand and its corresponding cadmium(II) complex. The analysis of the docking study yielded valuable structural insights that can be effectively utilized in conducting inhibition studies for example against COVID-19. This comprehensive study highlights these synthesized compounds' multifaceted applications and promising bioactive properties.

Mechanistic study on the significant difference in flotation collector consumption of different coal gasification fine slag

ABSTRACT Froth flotation, a prevalent technique for the separation of fine materials, is employed in the decarburization process of coal gasification fine slag (CGFS). This process is known to consume significant quantities of reagents. This study investigates the pronounced variance in collector consumption during the flotation decarbonization of two distinct CGFS samples, where a tenfold difference was observed when the tailings ash content surpassed 95%. A comprehensive set of analyses, including XPS, BET, SEM, wettability tests, LF-NMR and IGC-SEA, was conducted on the residual charcoal from CGFS to elucidate the mechanism behind reagent consumption. The findings reveal that the reagent’s ability to alter the surface hydrophobicity of residual charcoal is contingent upon the adsorption saturation of micropores and transition pores. Furthermore, variations in porosity and surface energy significantly impact collector consumption, independent of differences in the type and quantity of oxygen-containing functional groups. This investigation aims to provide a theoretical framework for reducing the dosage of reagents in the flotation decarburization of CGFS.

Genomic Analysis of SARS-CoV-2 Alpha, Beta and Delta Variants of Concern Uncovers Signatures of Neutral and Non-Neutral Evolution.

Due to the emergence of new variants of the SARS-CoV-2 coronavirus, the question of how the viral genomes evolved, leading to the formation of highly infectious strains, becomes particularly important. Three major emergent strains, Alpha, Beta and Delta, characterized by a significant number of missense mutations, provide a natural test field. We accumulated and aligned 4.7 million SARS-CoV-2 genomes from the GISAID database and carried out a comprehensive set of analyses. This collection covers the period until the end of October 2021, i.e., the beginnings of the Omicron variant. First, we explored combinatorial complexity of the genomic variants emerging and their timing, indicating very strong, albeit hidden, selection forces. Our analyses show that the mutations that define variants of concern did not arise gradually but rather co-evolved rapidly, leading to the emergence of the full variant strain. To explore in more detail the evolutionary forces at work, we developed time trajectories of mutations at all 29,903 sites of the SARS-CoV-2 genome, week by week, and stratified them into trends related to (i) point substitutions, (ii) deletions and (iii) non-sequenceable regions. We focused on classifying the genetic forces active at different ranges of the mutational spectrum. We observed the agreement of the lowest-frequency mutation spectrum with the Griffiths-Tavaré theory, under the Infinite Sites Model and neutrality. If we widen the frequency range, we observe the site frequency spectra much more consistently with the Tung-Durrett model assuming clone competition and selection. The coefficients of the fitting model indicate the possibility of selection acting to promote gradual growth slowdown, as observed in the history of the variants of concern. These results add up to a model of genomic evolution, which partly fits into the classical drift barrier ideas. Certain observations, such as mutation "bands" persistent over the epidemic history, suggest contribution of genetic forces different from mutation, drift and selection, including recombination or other genome transformations. In addition, we show that a "toy" mathematical model can qualitatively reproduce how new variants (clones) stem from rare advantageous driver mutations, and then acquire neutral or disadvantageous passenger mutations which gradually reduce their fitness so they can be then outcompeted by new variants due to other driver mutations.

Variable Stiffness Composites: Optimal Design Studies

This research work has two main objectives, being the first related to the characterization of variable stiffness composite plates’ behavior by carrying out a comprehensive set of analyses. The second objective aims at obtaining the optimal fiber paths, hence the characteristic angles associated to its definition, that yield maximum fundamental frequencies, maximum critical buckling loads, or minimum transverse deflections, both for a single ply and for a three-ply variable stiffness composite. To these purposes one considered the use of the first order shear deformation theory in connection to an adaptive single objective method. From the optimization studies performed it was possible to conclude that significant behavior improvements may be achieved by using variable stiffness composites. Hence, for simply supported three-ply laminates which were the cases where a major impact can be observed, it was possible to obtain a maximum transverse deflection decrease of 11.26%, a fundamental frequency increase of 5.61%, and a buckling load increase of 51.13% and 58.01% for the uniaxial and biaxial load respectively.

Fundamental niche unfilling and potential invasion risk of the slider turtle Trachemys scripta.

BackgroundHow species colonize new environments is still a fundamental question in ecology and evolution, assessable by evaluating range characteristics of invasive species. Here we propose a model approach to evaluate environmental conditions and species features to predict niche changes in non-equilibrium contexts. It incorporates potentially range-limiting processes (fundamental niche), hence allowing for better predictions of range shifts, differentiation of analog and non-analog conditions between the native and non-native (invaded) ranges, and identification of environmental conditions not currently available but likely in the future. We apply our approach with the worldwide invasive slider-turtle Trachemys scripta.MethodsWe estimated the native and non-native realized niches of T. scripta and built its fundamental niche based on key features of the turtle’s temperature physiological tolerance limits and survival-associated factors. We next estimated response functions adjusted to the physiological predictor variables and estimated habitat suitability values, followed by a comprehensive set of analyses and simulations to compare the environmental conditions occupied by T. scripta (at its native and non-native ranges).ResultsClimatic space analysis showed that the T. scripta’s non-native realized niche is 28.6% greater than the native one. Response curves showed that it does not use its entire range of temperature tolerances (density curves for native: 5.3–23.7 °C and non-native: 1.7–28.4 °C ranges). Whether considering the mean temperature of the warmest or the coldest quarter, it occupies a wider range of temperatures along its non-native distribution. Results of the response curves for worldwide (global) and across Mexico (regional) comparisons showed it occupies analog and non-analog conditions between its native and invaded ranges, exhibiting also unoccupied suitable climatic conditions.DiscussionWe demonstrate that T. scripta occupies a wider subset of its fundamental niche along its non-native range (within its physiological tolerances), revealing that the species observed niche shift corresponds to a different subset of its fundamental niche (niche unfilling). We also identified suitable environmental conditions, globally and regionally, where the slider turtle could potentially invade. Our approach allows to accurately predict niche changes in novel or non-equilibrium contexts, which can improve our understanding about ecological aspects and geographic range boundaries in current and potential invasions.

Exploration of Shared Genetic Architecture Between Subcortical Brain Volumes and Anorexia Nervosa

In MRI scans of patients with anorexia nervosa (AN), reductions in brain volume are often apparent. However, it is unknown whether such brain abnormalities are influenced by genetic determinants that partially overlap with those underlying AN. Here, we used a battery of methods (LD score regression, genetic risk scores, sign test, SNP effect concordance analysis, and Mendelian randomization) to investigate the genetic covariation between subcortical brain volumes and risk for AN based on summary measures retrieved from genome-wide association studies of regional brain volumes (ENIGMA consortium, n = 13,170) and genetic risk for AN (PGC-ED consortium, n = 14,477). Genetic correlations ranged from − 0.10 to 0.23 (all p > 0.05). There were some signs of an inverse concordance between greater thalamus volume and risk for AN (permuted p = 0.009, 95% CI: [0.005, 0.017]). A genetic variant in the vicinity of ZW10, a gene involved in cell division, and neurotransmitter and immune system relevant genes, in particular DRD2, was significantly associated with AN only after conditioning on its association with caudate volume (pFDR = 0.025). Another genetic variant linked to LRRC4C, important in axonal and synaptic development, reached significance after conditioning on hippocampal volume (pFDR = 0.021). In this comprehensive set of analyses and based on the largest available sample sizes to date, there was weak evidence for associations between risk for AN and risk for abnormal subcortical brain volumes at a global level (that is, common variant genetic architecture), but suggestive evidence for effects of single genetic markers. Highly powered multimodal brain- and disorder-related genome-wide studies are needed to further dissect the shared genetic influences on brain structure and risk for AN.

Failure to reactivate salient episodic information during indirect and direct tests of memory retrieval

Several fMRI and EEG studies have demonstrated that successful episodic retrieval is accompanied by the reactivation of cortical regions that were active during encoding. These findings are consistent with influential models of episodic memory that posit that conscious retrieval (recollection) relies on hippocampally-mediated cortical reinstatement. Evidence of reactivation corresponding to episodic information that is beyond conscious awareness at the time of memory retrieval, however, is limited. A recent exception is from an EEG study by Wimber, Maaβ, Staudigl, Richardson-Klavehn, and Hanslmayr et al. (2009) in which words were encoded in the context of highly salient visual flicker entrainment and then presented at retrieval in the absence of any flicker. In that study, coherent (phase-locked) neural activity was observed at the corresponding entrained frequencies during retrieval, consistent with the notion that encoding representations were reactivated. Given the important implications of unconscious reactivation to past findings and the modeling literature, the current study set out to provide a direct replication of the previous study. Additionally, an attempt was made to extend such findings to intentional retrieval by acquiring EEG while subjects were explicitly asked to make memory judgments about the flicker frequency from encoding. Throughout a comprehensive set of analyses, the current study consistently failed to demonstrate evidence for unconscious reactivation, and instead provided support that test items were indistinguishable according to their prior encoding context. The findings thus establish an important boundary condition for the involvement of cortical reinstatement in episodic memory.

Starting Manufacture of the ITER Central Solenoid

The central solenoid (CS) is a key component of the ITER magnet system to provide the magnetic flux swing required to drive induced plasma current up to 15 MA. The manufacture of its different subcomponents has now started, following completion of the design analyses and achievement of the qualification of the manufacturing procedures. A comprehensive set of analyses has been produced to demonstrate that the CS final design meets all requirements. This includes in particular structural analyses carried out with different finite-element models and addressing normal and fault conditions. Following the Final Design Review, held in November 2013, and the subsequent design modifications, the analyses were updated for consistency with the final design details and provide evidence that the Magnet Structural Design Criteria are fully met. Before starting any manufacturing activity of a CS component, a corresponding dedicated qualification program has been carried out. This includes manufacture of mockups using the real manufacturing tools to be tested in relevant conditions. Acceptance criteria have been established for materials and components, winding including joints, cooling inlets and outlets, insulation, precompression, and support structure elements.

Brain Functional and Structural Predictors of Language Performance.

The relation between brain function and behavior on the one hand and the relation between structural changes and behavior on the other as well as the link between the 2 aspects are core issues in cognitive neuroscience. It is an open question, however, whether brain function or brain structure is the better predictor for age-specific cognitive performance. Here, in a comprehensive set of analyses, we investigated the direct relation between hemodynamic activity in 2 pairs of frontal and temporal cortical areas, 2 long-distance white matter fiber tracts connecting each pair and sentence comprehension performance of 4 age groups, including 3 groups of children between 3 and 10 years as well as young adults. We show that the increasing accuracy of processing complex sentences throughout development is correlated with the blood-oxygen-level-dependent activation of 2 core language processing regions in Broca's area and the posterior portion of the superior temporal gyrus. Moreover, both accuracy and speed of processing are correlated with the maturational status of the arcuate fasciculus, that is, the dorsal white matter fiber bundle connecting these 2 regions. The present data provide compelling evidence for the view that brain function and white matter structure together best predict developing cognitive performance.

Scatterfield microscopy for extending the limits of image-based optical metrology

We have developed a set of techniques, referred to as scatterfield microscopy, in which the illumination is engineered in combination with appropriately designed metrology targets to extend the limits of image-based optical metrology. Previously we reported results from samples with sub-50-nm-sized features having pitches larger than the conventional Rayleigh resolution criterion, which resulted in images having edge contrast and elements of conventional imaging. In this paper we extend these methods to targets composed of features much denser than the conventional Rayleigh resolution criterion. For these applications, a new approach is presented that uses a combination of zero-order optical response and edge-based imaging. The approach is, however, more general and a more comprehensive set of analyses using theoretical methods is presented. This analysis gives a direct measure of the ultimate size and density of features that can be measured with these optical techniques. We present both experimental results and optical simulations using different electromagnetic scattering packages to evaluate the ultimate sensitivity and extensibility of these techniques.

Next-Generation Architecture to Support Simulation-Based Acquisition

The ability to make good design decisions early is a significant driver for simulation-based acquisition to effectively lower life-cycle cost and cycle time. Building virtual prototypes, enabling one to analyze the impact of decisions, achieves effective simulation-based acquisition processes. Virtual prototypes need to support a comprehensive set of analyses that will be performed on the product hence, all aspects of product data and behavior need to be represented. Building virtual prototypes of complex systems being designed by a multi-organizational team requires new architectural concepts and redesigned processes. Implementation of these new architectures is complex and leveraging commercial technologies is necessary to achieve feasible solutions. One must also carefully consider the state of the current commercial technologies and frameworks as well as the organizational and cultural aspects of organizations that use these systems. This paper describes key architectural principles that one must address for a cost-effective implementation. The paper then discusses key architectural concepts and trade-offs that are necessary to support virtual prototypes of complex systems.

Some Retrofit Options for the Seismic Upgrading of Old Low-Rise School Buildings in Mexico

An analytical study regarding the seismic upgrading of typical 60's and 70's designs for public school buildings in Mexico is presented. Some schools with these designs were moderately damaged during the 1985 Michoacán Earthquake in Mexico City. The damage was primarily observed in their longitudinal direction where existing slender RC columns have their weak axis. In addition, these columns are confined and shortened by masonry walls that do not run all the story height. These walls are supposed to be non-structural components, however, they experienced shear cracking during the quake due to the distress of the confined columns. Some school buildings were retrofitted after the Michoacán Earthquake adding post-tensioned bracing systems composed of prestressed high-slenderness steel strands (tension-only bracing systems), a retrofit option that is economical. In fact, there is an interest on assessing the effectiveness of this retrofit scheme in other regions with different soil conditions, as for example, the hard soils of the Mexican Pacific Coast. Therefore, the post-tensioning retrofit scheme used for the school buildings in Mexico City was also evaluated for hypothetical locations in the Mexican Pacific Coast. Another option that seems economical for the seismic retrofit of old school buildings in the Mexican Pacific Coast is the use of base isolators. Then, a retrofit plan using lead-rubber bearings was also evaluated. Acceleration time-histories recorded in the Mexican Pacific Coast during the 1985 Michoacán and the 1995 Manzanillo Earthquakes were used to assess the effectiveness of the studied retrofit schemes. Records in Mexico City for the 1985 Michoacán Earthquake and postulated ground motions for a Ms = 8.1 earthquake in Mexico City were also used. The effectiveness of each retrofit scheme is discussed through the comparison of the seismic behavior of original and retrofit structures using a comprehensive set of analyses.