Search results for: GABAA/bezodiazepine receptor complex

Authors: L. C. Prasanna, Antony Sylvan D’Souza, Kumar M. R. Bhat

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Although life as a conjoined twin would seem intolerable, there has recently been an increased interest in this subject because of the increasing number of cases where attempts have been made to separate them surgically. We have reviewed articles on cardiovascular anomalies in conjoined twins and presenting rarest anomaly in dicephalus parapagus fetus having two heads attached to one body from the neck or upper chest downwards, with a pair of limbs and a set of reproductive organs. Both the twins shared a common thoracic cavity with a single sternum. When the thoracic cavity was opened, a common anterior mediastinum was found. On opening the pericardium, two separate, closely apposed hearts were exposed. The two cardia are placed side by side. The left heart was slightly larger than the right and were joined at the atrial levels. Four atrial appendages were present, two for each twin. The atrial complex was a common chamber posterior to the ventricles. A single large tributary which could be taken as inferior vena cava drains into the common atrial chamber. In this case, the heart could not be assigned to either twin and therefore, it is referred to as the shared heart within a common pericardial sac. The right and left descending thoracic aorta have joined with each other just above the diaphragm to form a common descending thoracic aorta which has an opening in the diaphragm to be continued as common abdominal aorta which has a normal branching pattern. Upon an interior dissection, it is observed that the two atria have a wide communication which could be a wide patent foramen ovale and this common atrial cavity has a communication with a remnant of a possible common sinus venosus.

Keywords: atrium, congenital anomaly, conjoined twin, sinus venosus

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Authors: Hossein Hassani, Ali Rezaei

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In recent years, the study of soil contamination problems surrounding mines and smelting plants has attracted some serious attention of the environmental experts. These elements due to the non- chemical disintegration and nature are counted as environmental stable and durable contaminants. Variability of these contaminants in the soil and the time and financial limitation for the favorable environmental application, in order to reduce the risk of their irreparable negative consequences on environment, caused to apply the favorable grading of these contaminant for the further success of the risk management processes. In this study, we use the contaminants factor risk indices, average concentration, enrichment factor and geoaccumulation indices for evaluating the metal contaminant of including Pb, Ni, Se, Mo and Zn in the soil of Sarcheshmeh copper mine area. For this purpose, 120 surface soil samples up to the depth of 30 cm have been provided from the study area. And the metals have been analyzed using ICP-MS method. Comparison of the heavy and potentially toxic elements concentration in the soil samples with the world average value of the uncontaminated soil and shale average indicates that the value of Zn, Pb, Ni, Se and Mo is higher than the world average value and only the Ni element shows the lower value than the shale average. Expert opinions on the relative importance of each indicators were used to assign a final weighting of the metals and the heavy metals were ranked using the TOPSIS approach. This allows us to carry out efficient environmental proceedings, leading to the reduction of environmental ricks form the contaminants. According to the results, Ni, Pb, Mo, Zn, and Se have the highest rate of risk contamination in the soil samples of the study area.

Keywords: contamination coefficient, geoaccumulation factor, TOPSIS techniques, Sarcheshmeh copper complex

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Authors: Min Jindong, Wang Mingxia

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With the widespread use of artificial intelligence in life, computer vision, especially deep convolutional neural network models, has developed rapidly. With the increase of the complexity of the real visual target detection task and the improvement of the recognition accuracy, the target detection network model is also very large. The huge deep neural network model is not conducive to deployment on edge devices with limited resources, and the timeliness of network model inference is poor. In this paper, knowledge distillation is used to compress the huge and complex deep neural network model, and the knowledge contained in the complex network model is comprehensively transferred to another lightweight network model. Different from traditional knowledge distillation methods, we propose a novel knowledge distillation that incorporates multi-faceted features, called M-KD. In this paper, when training and optimizing the deep neural network model for target detection, the knowledge of the soft target output of the teacher network in knowledge distillation, the relationship between the layers of the teacher network and the feature attention map of the hidden layer of the teacher network are transferred to the student network as all knowledge. in the model. At the same time, we also introduce an intermediate transition layer, that is, an intermediate guidance layer, between the teacher network and the student network to make up for the huge difference between the teacher network and the student network. Finally, this paper adds an exploration module to the traditional knowledge distillation teacher-student network model. The student network model not only inherits the knowledge of the teacher network but also explores some new knowledge and characteristics. Comprehensive experiments in this paper using different distillation parameter configurations across multiple datasets and convolutional neural network models demonstrate that our proposed new network model achieves substantial improvements in speed and accuracy performance.

Keywords: object detection, knowledge distillation, convolutional network, model compression

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Authors: Vivian Correa

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Hypothesis There are typical patterns - phenotypes - of sleep behaviors by age and biological sex groups of parasomnia patients where wearable devices could avoid injuries. Materials and methods We analyzed public video records on sleep-related behaviors likely representing parasomnias, looking for phenotypes in different groups. We searched public internet databases using the keywords “sleepwalking”, “sleep eating,” “sleep sex”, and “aggression in sleep” in six languages. Poor-quality vide-records and those showing apparently faked sleep behaviors were excluded. We classified the videos into estimated sex and age (children, adults, elderly) groups; scored the activity types by a self-made scoring scale; and applied binary logistic regression for analyzing the association between sleep behaviors versus the groups by STATA package providing 95% confidence interval and the probability of statistical significance. Results 224 videos (102 women) were analyzed. The odds of sleepwalking and related dangerous behaviors were lower in the elderly than in adults (P<0.025). Females performed complex risky behaviors during sleepwalking more often than males (P<0.012). Elderly people presented emotional behaviors less frequently than adults (P<0.004), and females showed them twice often as males. Elderly males had 40-fold odds compared to adults and children to perform aggressive movements and 70-fold odds of complex movements in the bed compared to adults. Conclusion Unlike other groups, the high chances of adults being sleepwalkers and elderly males performing intense and violent movements in bed showed us the importance of developing wearable parasomnia devices to prevent injuries.

Keywords: parasomnia, wearable devices, sleepwalking, RBD

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Authors: Chanya Inprasit, Yi-Wen Lin

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Inflammation causes changes of peripheral and central nervous system properties, affecting both neuronal and non-neuronal cells, resulting in inflammatory pain. Acupoint injection (AI) was developed in the 1950s and has been widely used for relieving pain. It is an acupoint-stimulating technique that utilizes anatomically based meridians derived from Chinese medicine theory. AI has been accepted as an effective treatment and is thought to display superior results when compared to traditional acupuncture methods. However, the mechanism of AI needs to be ratified by more scientific evidence in order to support the theory and its therapeutic development. In this study, we explored the effect of AI on the comorbidity of chronic pain and depression. Mice hindpaw was injected by complete Freund’s adjuvant (CFA) to induce the condition of chronic pain. Measurements of mechanical and thermal hyperalgesia and depression-like behavior were analyzed. The results indicated a positive tendency to AI treatment. The comorbidity of chronic pain and depression was investigated with relation to transient receptor potential V1 (TRPV1) mechanism through the use of TRPV1 gene deletion. The expression of nociceptors such as voltage-gated sodium channels (Navs) or TRPV1, was significantly down-regulated by AI. The expression of inflammation-activated molecules: astrocytic marker glial fibrillary acidic protein (GFAP), the microglial marker Iba-1, S100B, and related kinases, were reversed by AI in both the peripheral and central nervous system. Taken together, these data provided a detailed molecular mechanism of AI-induced analgesia and anti-inflammatory properties. This finding may be utilized for clinical practice to treat chronic pain and depression comorbidity.

Keywords: inflammatory pain, acupoint injection, TRPV1, GFAP, S100B

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Authors: Brody R. Clark, Chaminda Gallage, John Yeaman

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Multigrade bitumen asphalt is a quality asphalt product that is not utilised in many places globally. Multigrade bitumen is believed to be less sensitive to temperature, which gives it an advantage over conventional binders. Previous testing has shown that asphalt temperature changes greatly with depth, but currently the industry standard is to nominate a single temperature for design. For detailed design of asphalt roads, perhaps asphalt layers should be divided into nominal layer depths and different modulus and fatigue equations/values should be used to reflect the temperatures of each respective layer. A collaboration of previous laboratory testing conducted on multigrade bitumen asphalt beams under a range of temperatures and loading conditions was analysed. The samples tested included 0% or 15% recycled asphalt pavement (RAP) to determine what impact the recycled material has on the fatigue life and stiffness of the pavement. This paper investigated the temperature susceptibility of multigrade bitumen asphalt pavements compared to conventional binders by combining previous testing that included conducting a sweep of fatigue tests, developing complex modulus master curves for each mix and a study on how pavement temperature changes through pavement depth. This investigation found that the final design of the pavement is greatly affected by the nominated pavement temperature and respective material properties. This paper has outlined a potential revision to the current design approach for asphalt pavements and proposes that further investigation is needed into pavement temperature and its incorporation into design.

Keywords: asphalt, complex modulus, fatigue life, flexural stiffness, four point bending, multigrade bitumen, recycled asphalt pavement

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Authors: Emad A. Mohammed

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The concept of hydraulic flow units (HFU) has been used for decades in the petroleum industry to improve the prediction of permeability. This concept is strongly related to the flow zone indicator (FZI) which is a function of the reservoir rock quality index (RQI). Both indices are based on reservoir porosity and permeability of core samples. It is assumed that core samples with similar FZI values belong to the same HFU. Thus, after dividing the porosity-permeability data based on the HFU, transformations can be done in order to estimate the permeability from the porosity. The conventional practice is to use the power law transformation using conventional HFU where percentage of error is considerably high. In this paper, neural network technique is employed as a soft computing transformation method to predict permeability instead of power law method to avoid higher percentage of error. This technique is based on HFU identification where Amaefule et al. (1993) method is utilized. In this regard, Kozeny and Carman (K–C) model, and modified K–C model by Hasan and Hossain (2011) are employed. A comparison is made between the two transformation techniques for the two porosity-permeability models. Results show that the modified K-C model helps in getting better results with lower percentage of error in predicting permeability. The results also show that the use of artificial intelligence techniques give more accurate prediction than power law method. This study was conducted on a heterogeneous complex carbonate reservoir in Oman. Data were collected from seven wells to obtain the permeability correlations for the whole field. The findings of this study will help in getting better estimation of permeability of a complex reservoir.

Keywords: permeability, hydraulic flow units, artificial intelligence, correlation

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Authors: Mrinal Kanti Bhowmik, Kakali Das Jr., Barin Kumar De, Debotosh Bhattacharjee

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Breast cancer is the most common cancer and a leading cause of death for women in the 35 to 55 age group. Early detection of breast cancer can decrease the mortality rate of breast cancer. Mammography is considered as a ‘Gold Standard’ for breast cancer detection and a very popular modality, presently used for breast cancer screening and detection. The screening of digital mammograms often leads to over diagnosis and a consequence to unnecessary traumatic & painful biopsies. For that reason recent studies involving the use of thermal imaging as a screening technique have generated a growing interest especially in cases where the mammography is limited, as in young patients who have dense breast tissue. Tumor is a significant sign of breast cancer in both mammography and thermography. The tumors are complex in structure and they also exhibit a different statistical and textural features compared to the breast background tissue. Fractal geometry is a geometry which is used to describe this type of complex structure as per their main characteristic, where traditional Euclidean geometry fails. Over the last few years, fractal geometrics have been applied mostly in many medical image (1D, 2D, or 3D) analysis applications. In breast cancer detection using digital mammogram images, also it plays a significant role. Fractal is also used in thermography for early detection of the masses using the thermal texture. This paper presents an overview of the recent aspects and initiatives of fractals in breast cancer detection in both mammography and thermography. The scope of fractal geometry in automatic breast cancer detection using digital mammogram and thermogram images are analysed, which forms a foundation for further study on application of fractal geometry in medical imaging for improving the efficiency of automatic detection.

Keywords: fractal, tumor, thermography, mammography

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Authors: Mohammad R. Kavian Nezhad, Carlos F. Lange, Brian A. Fleck

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This research presents the validation study of a computational fluid dynamics (CFD) model developed to simulate the scalar dispersion emitted from rooftop sources around the buildings at the University of Alberta North Campus. The ANSYS CFX code was used to perform the numerical simulation of the wind regime and pollutant dispersion by solving the 3D steady Reynolds-averaged Navier-Stokes (RANS) equations on a building-scale high-resolution grid. The validation study was performed in two steps. First, the CFD model performance in 24 cases (eight wind directions and three wind speeds) was evaluated by comparing the predicted flow fields with the available data from the previous measurement campaign designed at the North Campus, using the standard deviation method (SDM), while the estimated results of the numerical model showed maximum average percent errors of approximately 53% and 37% for wind incidents from the North and Northwest, respectively. Good agreement with the measurements was observed for the other six directions, with an average error of less than 30%. In the second step, the reliability of the implemented turbulence model, numerical algorithm, modeling techniques, and the grid generation scheme was further evaluated using the Mock Urban Setting Test (MUST) dispersion dataset. Different statistical measures, including the fractional bias (FB), the geometric mean bias (MG), and the normalized mean square error (NMSE), were used to assess the accuracy of the predicted dispersion field. Our CFD results are in very good agreement with the field measurements.

Keywords: CFD, plume dispersion, complex urban geometry, validation study, wind flow

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Authors: Medagedara Kaushalya Sewwandi Supun Gunarathne

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This research explores the underlying motivations and consequences of individuals changing their sexual orientation as a response to sexual violence. The primary objective of the study is to unravel the psychological, emotional, and social factors that drive individuals, akin to Celie in Alice Walker’s ‘The Color Purple’, to contemplate and undergo changes in their sexual orientation following the trauma of sexual violence. Through an analytical and qualitative approach, the study employs in-depth textual and thematic analyses to scrutinize the complex interplay between sexual orientation and violence within the selected text. Through a close examination of Celie’s journey and experiences, the study reveals that her decision to switch sexual orientation arises from a desire for a more favorable and benevolent relationship driven by the absence of safety and refuge in her previous relationships. By establishing this bond between sexual orientation and violence, the research underscores how sexual violence can lead individuals to opt for a change in their sexual orientation. The findings highlight Celie’s transformation as a means to seek solace and security, thus concluding that sexual violence can prompt individuals to alter their sexual orientation. The ensuing discussion explores the implications of these findings, encompassing psychological, emotional, and social consequences, as well as the societal and cultural factors influencing the perception of sexual orientation. Additionally, it sheds light on the challenges and stigma faced by those who undergo such transformations. By comprehending the complex relationship between sexual violence and the decision to change sexual orientation, as exemplified by Celie in ‘The Color Purple’, a deeper understanding of the experiences of survivors who seek a safe haven through altering their sexual orientation can be attained.

Keywords: sexual violence, sexual orientation, refuge, transition

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Authors: Gajanan M. Sonwane

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Nowadays, the entire pharmaceutical industry is facing the challenge of increasing efficiency and innovation. The major hurdles are the growing cost of research and development and a concurrent stagnating number of new chemical entities (NCEs). Hence, the challenge is to select the most druggable targets and to search the equivalent drug-like compounds, which also possess specific pharmacokinetic and toxicological properties that allow them to be developed as drugs. The present research work includes the studies of developing new anticancer heterocycles by using molecular modeling techniques. The heterocycles synthesized through such methodology are much effective as various physicochemical parameters have been already studied and the structure has been optimized for its best fit in the receptor. Hence, on the basis of the literature survey and considering the need to develop newer anticancer agents, new phenazinamine derivatives were designed by subjecting the nucleus to molecular modeling, viz., GQSAR analysis and docking studies. Simultaneously, these designed derivatives were subjected to in silico prediction of biological activity through PASS studies and then in silico toxicity risk assessment studies. In PASS studies, it was found that all the derivatives exhibited a good spectrum of biological activities confirming its anticancer potential. The toxicity risk assessment studies revealed that all the derivatives obey Lipinski’s rule. Amongst these series, compounds 4c, 5b and 6c were found to possess logP and drug-likeness values comparable with the standard Imatinib (used for anticancer activity studies) and also with the standard drug methotrexate (used for antimitotic activity studies). One of the most notable mutations is the threonine to isoleucine mutation at codon 315 (T315I), which is known to be resistant to all currently available TKI. Enzyme assay planned for confirmation of target selective activity.

Keywords: drug design, tyrosine kinases, anticancer, Phenazinamine

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Authors: Yuan-Chung Tsai, Masao Kamimura, Kohei Soga, Hsin-Cheng Chiu

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In order to enhance the photodynamic/photothermal therapeutic efficacy on glioblastoma, the functionized upconversion nanoparticles with the capability of converting the deep tissue penetrating near-infrared light into visible wavelength for activating photochemical reaction were developed. The drug-loaded nanoparticles (NPs) were obtained from the self-assembly of oleic acid-coated upconversion nanoparticles along with maleimide-conjugated poly(ethylene glycol)-cholesterol (Mal-PEG-Chol), as the NP stabilizer, and hydrophobic photosensitizers, IR-780 (for photothermal therapy, PTT) and mTHPC (for photodynamic therapy, PDT), in aqueous phase. Both the IR-780 and mTHPC were loaded into the hydrophobic domains within NPs via hydrophobic association. The peptide targeting ligand, angiopep-2, was further conjugated with the maleimide groups at the end of PEG adducts on the NP surfaces, enabling the affinity coupling with the low-density lipoprotein receptor-related protein-1 of tumor endothelial cells and malignant astrocytes. The drug-loaded NPs with the size of ca 80 nm in diameter exhibit a good colloidal stability in physiological conditions. The in vitro data demonstrate the successful targeting delivery of drug-loaded NPs toward the ALTS1C1 cells (murine astrocytoma cells) and the pronounced cytotoxicity elicited by combinational effect of PDT and PTT. The in vivo results show the promising brain orthotopic tumor targeting of drug-loaded NPs and sound efficacy for brain tumor dual-modality treatment. This work shows great potential for improving photodynamic/photothermal therapeutic efficacy of brain cancer.

Keywords: drug delivery, orthotopic brain tumor, photodynamic/photothermal therapies, upconversion nanoparticles

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Authors: Shivam Adhikary

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Sports stadiums are not merely public amenities for entertainment and recreation for a city. They are buildings with extremely high construction investment and running costs which holds the supreme responsibility of social integration, nation building and financial upliftment of the community apart from its primary motive of conducting and promotion of the sports. But the present scenario of sports performances at international events and growing physical inactivity among the youth in India show that the sports facilities are far behind in achieving these goals. A pilot study of Indira Gandhi Sports complex in Vijayawada, Andhra Pradesh gave an indication of underutilization of sports stadia in India. This probed a crying need for the assessment of the present usage and functioning of the major sports (non-cricketing) facilities within the country. This paper assesses the sustainability of stadiums built for national and international sporting (non-cricket) events in terms of sporting, socio-cultural and financial sustainability by mainly focusing on their usage in non-event days. The criteria for the assessment and comparison of the stadiums within the nation is done using World Stadium Index and GDI (Gross Domestic Income) while with international counterparts using WSI and GNI (Gross National Income). The pilot case of India Gandhi Sports complex in Vijayawada is further investigated for a deeper understanding of the present usage, the existing issues for its underutilization and the way-forward (at least a few) to reach its sustainable potential. The paper finally concludes with the discussion on whether sports stadiums are being utilized to its financial potential and if it is at par with its international counterparts.

Keywords: economic sustainability, social sustainability, sports infrastructure, stadium efficiency

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Authors: A. R. Diniz, P. Borrego, I. Bártolo, N. Taveira

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Cell-to-cell transmission plays a critical role in the spread of HIV-1 infection in vitro and in vivo. Inhibition of HIV-1 cell-associated infection by antiretroviral drugs and neutralizing antibodies (NAbs) is more difficult compared to cell-free infection. Limited data exists on cell-associated infection by HIV-2 and its inhibition. In this work, we determined the ability of entry inhibitors to inhibit HIV-1 and HIV-2 cell-to cell fusion as a proxy to cell-associated infection. We developed a method in which Hela-CD4-cells are first transfected with a Tat expressing plasmid (pcDNA3.1+/Tat101) and infected with recombinant vaccinia viruses expressing either the HIV-1 (vPE16: from isolate HTLV-IIIB, clone BH8, X4 tropism) or HIV-2 (vSC50: from HIV-2SBL/ISY, R5 and X4 tropism) envelope glycoproteins (M.O.I.=1 PFU/cell).These cells are added to TZM-bl cells. When cell-to-cell fusion (syncytia) occurs the Tat protein diffuses to the TZM-bl cells activating the expression of a reporter gene (luciferase). We tested several entry inhibitors including the fusion inhibitors T1249, T20 and P3, the CCR5 antagonists MVC and TAK-779, the CXCR4 antagonist AMD3100 and several HIV-2 neutralizing antibodies (Nabs). All compounds inhibited HIV-1 and HIV-2 cell fusion albeit to different levels. Maximum percentage of HIV-2 inhibition (MPI) was higher for fusion inhibitors (T1249- 99.8%; P3- 95%, T20-90%) followed by co-receptor antagonists (MVC- 63%; TAK-779- 55%; AMD3100- 45%). NAbs from HIV-2 infected patients did not prevent cell fusion up to the tested concentration of 4μg/ml. As for HIV-1, MPI reached 100% with TAK-779 and T1249. For the other antivirals, MPIs were: P3-79%; T20-75%; AMD3100-61%; MVC-65%.These results are consistent with published data. Maraviroc had the lowest IC50 both for HIV-2 and HIV-1 (IC50 HIV-2= 0.06 μM; HIV-1=0.0076μM). Highest IC50 were observed with T20 for HIV-2 (3.86μM) and with TAK-779 for HIV-1 (12.64μM). Overall, our results show that entry inhibitors in clinical use are less effective at preventing Env mediated cell-to-cell-fusion in HIV-2 than in HIV-1 which suggests that cell-associated HIV-2 infection will be more difficult to inhibit compared to HIV-1. The method described here will be useful to screen for new HIV entry inhibitors.

Keywords: cell-to-cell fusion, entry inhibitors, HIV, NAbs, vaccinia virus

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Authors: Dhivya Arumugam, Kaliyappan Thananjeyan

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The monomer of (3-((4-(methacryloyloxy)phenylimino)methyl)-2-hydroxybenzoic acid) schiff base polymer was prepared by reacting methacryloyl chloride with imine compound derived from 3-formylsalisylic acid and 4- aminophenol. The monomer was polymerized in DMF at 70oC using benzoyl peroxide as free radical initiator. Polymer metal complex was obtained in DMF solution of polymer with aqueous solution of metal ions. The polymer and the polymer metal complex were characterized by elemental analysis and spectral studies. The elemental analysis data suggest that the metal to ligand ratio is 1:1 and hence, it acts as a binucleating compartmental ligand. The IR spectral data of these complexes suggest that the metals are coordinated through nitrogen of the imine group, the oxygen of carboxylate ion and the oxygen of the phenolic –OH group which also acts as the bridging ligand. The electronic spectra and magnetic moments of the polychelates shows that octahedral and square planar structure for Ni(II) and Cu(II) complexes respectively. X-ray diffraction studies revealed that polychelates are highly crystalline. The thermal and electrical properties, catalytic activity, structure property relationships are discussed. Further the synthesized polymer was used for metal uptake studies from waste water, which is one of the effective waste water treatment strategies. And also, the polymers and polychelates were investigated for antimicrobial activity with various microorganisms by using agar well diffusion method and the results have been discussed.

Keywords: acyclic compartmental ligands, binucleating ligand, 3-formylsalicylic acid, free radical polymerization, polluting ions, polychelate

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Authors: Rose Lastovicka, Bernard Guy, Diana Burton

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Greek myth and art acted as tools to think with, and a lens through which to explore complex topics as a form of social media. In particular, coins were a form of propaganda to communicate the wealth and power of the city-states they originated from as they circulated from person to person. From this, how can the application of 3D printing technologies explore the infusion of ancient forms with contemporary commentaries to promote discussion? The digital reconstruction of artifacts is a topic that has been researched by various groups all over the globe. Yet, the exploration of Greek myth through artifacts infused with contemporary issues is currently unexplored in this medium. Using the Stratasys J750 3D printer - a multi-material, full-colour 3D printer - a series of coins inspired by ancient Greek currency and myth was created to present commentaries on the adversities surrounding individuals in the LGBT+ community. Using the J750 as the medium for expression allows for complete control and precision of the models to create complex high-resolution iconography. The coins are printed with a hard, translucent material with coloured 3D visuals embedded into the coin to then be viewed in close contact by the audience. These coins as commentaries present an avenue for wider understanding by drawing perspectives not only from sources concerned with the contemporary LGBT+ community but also from sources exploring ancient homosexuality and the perception and regulation of it in antiquity. By displaying what are usually points of contention between anti- and pro-LGBT+ parties, this visual medium opens up a discussion to both parties, suggesting heritage can play a vital interpretative role in the contemporary world.

Keywords: 3D printing, design, Greek mythology, LGBT+ community

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Authors: Rafał Kamiński, Joel Rech, Philippe Bertrand, Christophe Desrayaud

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Additive manufacturing is a hot topic for industry. Among the additive techniques, Selective Laser Melting (SLM) becomes even more popular, especially for making parts for aerospace applications, thanks to its design freedom (customized and light structures) and its reduced time to market. However, some functional surfaces have to be machined to achieve small tolerances and low surface roughness to fulfill industry specifications. The complex shapes designed for SLM (ex: titanium turbine blades) necessitate the use of ball end milling operations like in the conventional process after forging. However, the metallurgical state of TA6V is very different from the one obtained usually from forging, because of the laser sintering layer by layer. So this paper aims to investigate the influence of new TA6V metallurgies produced by SLM on the machinability in ball end milling. Machinability is considered as the property of a material to obtain easily and by a cheap way a functional surface. This means, for instance, the property to limit cutting tool wear rate and to get smooth surfaces. So as to reach this objective, SLM parts have been produced and heat treated with various conditions leading to various metallurgies that are compared with a standard equiaxed α+β wrought microstructure. The machinability is analyzed by measuring surface roughness, tool wear and cutting forces for a range of cutting conditions (depth of cut 'ap', feed per tooth 'fz', spindle speed 'N') in accordance with industrial practices. This work has revealed that TA6V produced by SLM can lead to a better machinability that standard wrought alloys.

Keywords: ball milling, selective laser melting, surface roughness, titanium, wear

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Authors: Lise Paesen, Marielle Leijten

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People diagnosed with probable Alzheimer disease suffer from an impairment of their language capacities; a gradual impairment which affects both their spoken and written communication. Our study aims at characterising the language decline in DAT patients with the use of congeneric elicited writing tasks. Within these tasks, a descriptive text has to be written based upon images with which the participants are confronted. A randomised set of images allows us to present the participants with a different task on every encounter, thus allowing us to avoid a recognition effect in this iterative study. This method is a revision from previous studies, in which participants were presented with a larger picture depicting an entire scene. In order to create the randomised set of images, existing pictures were adapted following strict criteria (e.g. frequency, AoA, colour, ...). The resulting data set contained 50 images, belonging to several categories (vehicles, animals, humans, and objects). A pre-test was constructed to validate the created picture set; most images had been used before in spoken picture naming tasks. Hence the same reaction times ought to be triggered in the typed picture naming task. Once validated, the effectiveness of the descriptive tasks was assessed. First, the participants (n=60 students, n=40 healthy elderly) performed a typing task, which provided information about the typing speed of each individual. Secondly, two descriptive writing tasks were carried out, one simple and one complex. The simple task contains 4 images (1 animal, 2 objects, 1 vehicle) and only contains elements with high frequency, a young AoA (<6 years), and fast reaction times. Slow reaction times, a later AoA (≥ 6 years) and low frequency were criteria for the complex task. This task uses 6 images (2 animals, 1 human, 2 objects and 1 vehicle). The data were collected with the keystroke logging programme Inputlog. Keystroke logging tools log and time stamp keystroke activity to reconstruct and describe text production processes. The data were analysed using a selection of writing process and product variables, such as general writing process measures, detailed pause analysis, linguistic analysis, and text length. As a covariate, the intrapersonal interkey transition times from the typing task were taken into account. The pre-test indicated that the new images lead to similar or even faster reaction times compared to the original images. All the images were therefore used in the main study. The produced texts of the description tasks were significantly longer compared to previous studies, providing sufficient text and process data for analyses. Preliminary analysis shows that the amount of words produced differed significantly between the healthy elderly and the students, as did the mean length of production bursts, even though both groups needed the same time to produce their texts. However, the elderly took significantly more time to produce the complex task than the simple task. Nevertheless, the amount of words per minute remained comparable between simple and complex. The pauses within and before words varied, even when taking personal typing abilities (obtained by the typing task) into account.

Keywords: Alzheimer's disease, experimental design, language decline, writing process

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Authors: Elvira Hörandl

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The term “Geographical parthenogenesis” describes the phenomenon that asexual organisms usually occupy larger and more northern distribution areas than their sexual relatives and tend to colonize previously glaciated areas. Several case studies in flowering plants confirm the geographical pattern, but the causal factors behind the phenomenon are still unclear. Previous authors regarded predominant polyploidy in asexual (apomictic) plants as the main factor. However, the geographical pattern is not the rule for sexual polyploids. Recent research confirmed a previous hypothesis of the author that a combination of factors is acting: Although uniparental reproduction provides better colonization abilities, it is most efficient in combination with polyploidy. I will present results on case studies in the genus Ranunculus of both autopolyploid and allopolyploid species and species complexes reproducing via facultative apomixis. Polyploidy seems to contribute mainly to a better tolerance of colder climates and temperate extremes, whereby epigenetic flexibility, changes in gene expression, and phenotypic plasticity play an important role in occupying ecological niches under harsh conditions. Phylogenomic studies entangle complex hybrid origins of asexual taxa, which increases intragenomic heterozygosity of asexual plants. Interestingly, our results suggest an association of sexuality with abiotic stresses, specifically with light stress, which might explain that still, most plants in high altitudes and in southern areas retain sexual reproduction despite other climatic conditions that would favor apomictic plants. We conclude that geographical parthenogenesis results from the complex interplay of the genomic constitution, mode of reproduction and environmental factors.

Keywords: apomixis, polyploidy, hybridization, abiotic stress, epigenetics, phylogenomics

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Authors: Mohammad Hossein Bayati Chaleshtari, Hadi Khoramishad

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Minimizing the stress concentration around triangular cutout in infinite perforated plates subjected to a uniform heat flux induces thermal stresses is an important consideration in engineering design. Furthermore, understanding the effective parameters on stress concentration and proper selection of these parameters enables the designer to achieve a reliable design. In the analysis of thermal stress, the effective parameters on stress distribution around cutout include fiber angle, flux angle, bluntness and rotation angle of the cutout for orthotropic materials. This paper was tried to examine effect of these parameters on thermal stress analysis of infinite perforated plates with central triangular cutout. In order to achieve the least amount of thermal stress around a triangular cutout using a novel swarm intelligence optimization technique called dragonfly optimizer that inspired by the life method and hunting behavior of dragonfly in nature. In this study, using the two-dimensional thermoelastic theory and based on the Likhnitskiiʼ complex variable technique, the stress analysis of orthotropic infinite plate with a circular cutout under a uniform heat flux was developed to the plate containing a quasi-triangular cutout in thermal steady state condition. To achieve this goal, a conformal mapping function was used to map an infinite plate containing a quasi- triangular cutout into the outside of a unit circle. The plate is under uniform heat flux at infinity and Neumann boundary conditions and thermal-insulated condition at the edge of the cutout were considered.

Keywords: infinite perforated plate, complex variable method, thermal stress, optimization method

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Authors: Golnar Hasheminasab, Mehrdad Faizi, Mona Khoramjouy

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Introduction: Benzodiazepines (BZDs) have pharmacological effects, including anxiolytic, sedative-hypnotic, anticonvulsant, and muscle relaxant properties. However, they have adverse effects such as interaction with alcohol, ataxia, impaired learning, and psychological and physical dependence. According to the structure of zolpidem and on the basis of the structure-activity relationship of BZD receptor ligands, six novel derivatives of 2-fluorobenzyloxy 4,6- diphenylpyramidin-2-ol have been synthesized. We studied the hypnotic, sedative, and anticonvulsant effects of the novel compounds. Method: In this study, we used male mice (18 to 25 g). All the substances were injected intraperitoneally. The hypnotic effect of the compounds was examined by pentobarbital induced sleeping test. The locomotor activities and sedative effects of the novel compounds were evaluated by open field and loss of righting reflex test, respectively. The anticonvulsant effects of the novel compounds were assessed by PTZ and MES tests. Results: In the pentobarbital induced sleeping and open field tests, compound 4-(2-((2-fluorobenzyl)oxy)phenyl)-6-(p-tolyl) pyrimidine-2-ol with ED50=14.20 mg/kg and ED50=47.88 mg/kg, respectively, was the most effective compound. None of the novel compounds showed a significant anticonvulsant effect in the PTZ test. In MES test, compound 4-(2-((2-fluorobenzyl)oxy)phenyl)-6-(p-tolyl)pyrimidine-2-ol with ED50=12.92 mg/kg was the most effective compound. Flumazenil blocked the sedation and hypnosis of all the compounds. Conclusion: All of the novel derivatives showed significant sedative-hypnotic activities and caused the reduction of locomotor activities. The results show that the methyl lipophilic substitutes on the phenyl ring of 4,6-diphenylpyramidin-2-ol derivatives can increase the sedative and hypnotic effects of the derivatives. Flumazenil antagonized the sedative, and the hypnotic effects of the compounds indicate that BZD receptors are involved in the effects.

Keywords: BZD, sedative, hyptonic, anticonvulsant, zolpidem, MES, PTZ, benzodiazepine, locomotor activities, pentobarbital induced sleeping tests

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Authors: M. Belhadj Lachachi, Tayeb Benabdallah, M. Hadj Youcef, Jason M. Lynama

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The application of inorganic chemistry to catalysis and environmental chemistry is a rapidly developing field, and novel catalytic metal complexes are now having an impact on the industrial development practice. Advances in organometallic chemistry are crucial for improving the design of compounds to reduce toxic side effects and understand their mechanisms of action. The reaction of platinum(II) organometallic complexes with bidentate Schiff bases derived from 2-Hydroxynaphtalydeneaniline have been carried out. It concerns N,N’-naphtalidene para-nitroaniline (1-a), the, the N,N’-naphtalidene para-ethoxyaniline (1-b), the N,N’-naphtalideneaniline (1-c), the N,N’-naphtalidene para-chloroaniline (1-d) and the N,N’-naphtalidene para-methoxyaniline (1-e). The ligands were fully characterized by I.R., elemental analysis, 1H-NMR, 13C-NMR, ESI Mass Spectrometry and X-Ray Diffraction. The resulting metal complexes were obtained as a cationic species, through a simple substitution reaction, leading to two geometric isomers [1, 2], and characterized by IR, 1H-NMR, 13C-NMR, LIFDI Mass Spectrometry and supported by Elemental Analysis and X-Ray diffraction. Furthermore, a bimetallic platinum complex was prepared from the same ligands and dichloro(1,5-cyclooctadiene)platinum and characterized by X-Ray diffraction [3]The catalytic properties of the prepared platinum complexes in the hydrogenative and dehydrogenative silylation of styrene were investigated, and reaction kinetics conversion to products was determined by 1H-NMR and confirmed by GC-MS. This presentation will detail a comparison of the catalytic activity of five platinum organometallic complexes bearing different Schiff base ligands in the hydrosilylation of styrene, varying the experimental conditions of temperature, nature of the complex and the loading of the catalyst.

Keywords: catalysis, hydrosilylation, organometallic, schiff base

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Authors: Mohammad Jamalabadi, Noemi Zabari, Lukasz Bratasz

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Panel paintings -complex multi-layer structures consisting of wood support and a paint layer composed of a preparatory layer of gesso, paints, and varnishes- are among the category of cultural objects most vulnerable to relative humidity fluctuations and frequently found in museum collections. The current environmental specifications in museums have been derived using the criterion of crack initiation in an undamaged, usually new gesso layer laid on wood. In reality, historical paintings exhibit complex crack patterns called craquelures. The present paper analyses the structural response of a paint layer with a virtual network of rectangular cracks under environmental loadings using a three-dimensional model of a panel painting. Two modes of loading are considered -one induced by one-dimensional moisture response of wood support, termed the tangential loading, and the other isotropic induced by drying shrinkage of the gesso layer. The superposition of the two modes is also analysed. The modelling showed that minimum distances between cracks parallel to the wood grain depended on the gesso stiffness under the tangential loading. In spite of a non-zero Poisson’s ratio, gesso cracks perpendicular to the wood grain could not be generated by the moisture response of wood support. The isotropic drying shrinkage of gesso produced cracks that were almost evenly spaced in both directions. The modelling results were cross-checked with crack patterns obtained on a mock-up of a panel painting exposed to a number of extreme environmental variations in an environmental chamber.

Keywords: fracture saturation, surface cracking, paintings on wood, wood panels

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Authors: M. S. Hasni, J. Guan, K. Yakimchuk, M. Berglund, B. Sander, G. Enblad, R. M. Amini, S. Okret

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Lymphomas are generally not considered as endocrine-related cancers. However, most lymphoid malignancies show gender differences in incidence and show prognosis with males being more affected. Furthermore, some epidemiological data indicate a protective role of estrogens against Non-Hodgkin lymphomas. Recent studies have demonstrated estrogen receptor β (ERβ) to be the major ER expressed in normal and malignant cells of lymphoid origin. We have analyzed the effects of estradiol and selective ERα and ERβ agonists on lymphoma growth in culture and in vivo. Treating lymphoma cells with estradiol or ERα selective agonist had minor or no effect on cell growth while selective ERβ agonist treatment showed an antiproliferative effect. When grafting mice with murine T lymphoma cells, male mice developed larger tumors compared to female mice, a difference that was abolished following ovariectomy, demonstrating estrogen-dependent growth in vivo. When subcutaneously grafting lymphoma cells to mice, so far growth of all tested human B lymphoma tumors (Raji and Ramos Burkitt lymphoma, SU.DHL4 (GC) and U2932 (ABC) DLBCL, Granta-519, Maver1 and Z138 MCL cells), were reduced following treatment with ERβ selective agonist (ref. 2 and unpublished). Moreover, the number and size of liver foci of disseminating Raji cells was reduced. We have identified target genes and mechanism that could explain the above effects of ERβ agonists. This included effects on angio and lymphangiogenesis. Now we have further analyzed effects of ERβ agonists on Ibrutinib-sensitive and -insensitive MCL cells in xenograft experiments as well as ERβ expression in primary lymphoma material (DLBCL). Preliminary statistical analysis has been done correlating ERβ expression to other biomarkers and clinical data.

Keywords: lymphomas, estrogen receptors, cancer, liver foci

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Authors: Nasser S. Shebka

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Fuzzy logic is used in complex adaptive systems where classical tools of representing knowledge are unproductive. Nevertheless, the incorporation of fuzzy logic, as it’s the case with all artificial intelligence tools, raised some inconsistencies and limitations in dealing with increased complexity systems and rules that apply to real-life situations and hinders the ability of the inference process of such systems, but it also faces some inconsistencies between inferences generated fuzzy rules of complex or imprecise knowledge-based systems. The use of fuzzy logic enhanced the capability of knowledge representation in such applications that requires fuzzy representation of truth values or similar multi-value constant parameters derived from multi-valued logic, which set the basis for the three t-norms and their based connectives which are actually continuous functions and any other continuous t-norm can be described as an ordinal sum of these three basic ones. However, some of the attempts to solve this dilemma were an alteration to fuzzy logic by means of non-monotonic logic, which is used to deal with the defeasible inference of expert systems reasoning, for example, to allow for inference retraction upon additional data. However, even the introduction of non-monotonic fuzzy reasoning faces a major issue of conflict resolution for which many principles were introduced, such as; the specificity principle and the weakest link principle. The aim of our work is to improve the logical representation and functional modelling of AI systems by presenting a method of resolving existing and potential rule conflicts by representing temporal modalities within defeasible inference rule-based systems. Our paper investigates the possibility of resolving fuzzy rules conflict in a non-monotonic fuzzy reasoning-based system by introducing temporal modalities and Kripke's general weak modal logic operators in order to expand its knowledge representation capabilities by means of flexibility in classifying newly generated rules, and hence, resolving potential conflicts between these fuzzy rules. We were able to address the aforementioned problem of our investigation by restructuring the inference process of the fuzzy rule-based system. This is achieved by using time-branching temporal logic in combination with restricted first-order logic quantifiers, as well as propositional logic to represent classical temporal modality operators. The resulting findings not only enhance the flexibility of complex rule-base systems inference process but contributes to the fundamental methods of building rule bases in such a manner that will allow for a wider range of applicable real-life situations derived from a quantitative and qualitative knowledge representational perspective.

Keywords: fuzzy rule-based systems, fuzzy tense inference, intelligent systems, temporal modalities

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Authors: Masoud Soltanialvar, Ali Bagherpour

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Documented cases of human infection with H9N2 avian influenza viruses, first detected in 1999 in Hong Kong and China, indicate that these viruses can be directly transmitted from birds to humans. In this study, we characterized the mutation in the Hemagglutinin (HA) genes and proteins that correlates with a shift in affinity of the Hemagglutinin (HA) protein from the “avian” type sialic receptors to the “human” type in 10 Iranian isolates. We delineated the genomes and receptor binding profile of HA gene of some field isolates and established their phylogenetic relationship to the other Asian H9N2 sub lineages. A total of 1200 tissue samples collected from 40 farms located in various states of Iran during 2008 – 2010 as part of a program to monitor Avian Influenza Viruses (AIV) infection. To determine the genetic relationship of Iranian viruses, the Hemagglutinin (HA) genes from ten isolates were amplified and sequenced (by RT-PCR method). Nucleotide sequences (orf) of the (HA) genes were used for phylogenetic tree construction. Deduced amino acid sequences showed the presence of L226 (234 in H9 numbering) in all ten Iranian isolates which indicates a preference to binding of α (2–6) sialic acid receptors, so these Iranian H9N2 viruses have the potential to infect human beings. These isolates showed high degree of homology with 2 human H9N2 isolates A/HK/1073/99, A/HK/1074/99. Phylogenetic analysis of showed that all the HA genes of the Iranian H9N2 viruses fall into a single group within a G1-like sublineage which had contributed as donor of six internal genes to H5N1 highly pathogenic avian influenza. The results of this study indicated that all Iranian viruses have the potential to emerge as highly pathogenic influenza virus, and considering the homology of these isolates with human H9N2 strains, it seems that the potential of these avian influenza isolates to infect human should not be overlooked.

Keywords: influenza virus, hemagglutinin, neuraminidase, Iran

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Authors: Simona Moravcova, Jiri Novotny, Zdenka Bendova

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The pineal gland of the vertebrate brain is a circumventricular organ which serves as a major neuroendocrine gland with the primary function of rhythmic secretion of neurohormone melatonin under the control of the hypothalamic suprachiasmatic nucleus (SCN). Soon after the onset of the darkness, the activity of the key rate-limiting enzyme for melatonin synthesis, arylalkylamine N-acetyltransferase (AANAT), raises due to the increased release of norepinephrine from sympathetic neurons terminating on the parenchymal cells where it binds to β-adrenergic receptors. Melatonin codes the length of the night, and it is well recognized for its anti-inflammatory effects. However, to our knowledge, less is known about the effect of the immune system on the melatonin biosynthesis and the precise role of the STAT3 in the signaling pathway leading to the expression of AANAT. Lipopolysaccharide (LPS) is the essential component in the outer surface membrane of gram-negative bacteria and acts as a strong stimulator of natural and innate immunity. STAT3 acts as an important factor in immune response. Here we investigated the effect of LPS on the components of the melatonergic synthetic pathway in the pineal gland. The experiments were performed both in vivo and in vitro. The changes in AANAT activity were determined by radioenzymatic assay. PCR analyses were carried out to detect aa-nat, icer, spi-3 and stat3 gene expression. From our results, it is apparent that the high basal level of phosphorylated forms of STAT3 can be elevated after systemic as well as in vitro administration of LPS. Our experiments have shown that LPS reduces melatonin synthesis, nevertheless, the activity of AANAT was increased. Moreover, the basal level of phosphorylated STAT3 counteracts β-adrenergic receptor-mediated aa-nat gene expression and sustains its own and spi-3 gene expression. In conclusion, LPS can affect immunomodulators such as melatonin in the pineal gland.

Keywords: AANAT, lipopolysaccharide, pineal gland, rat, STAT3

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Authors: Kimberlyn Greene

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Employers today expect college graduates to not only develop and demonstrate content-specific knowledge but also 21st century skillsets such as critical thinking. International assessments suggest students enrolled in United States (U.S.) educational institutions are underperforming in comparison to their global peers in areas such as critical thinking and technology. This multi-case study examined how undergraduate digital literacy courses at a four-year university in the U.S., as implemented by instructors, fostered students’ development of critical thinking skills. The conceptual framework for this study presumed that as students engaged in complex thinking within the context of a digital literacy course, their ability to deploy critical thinking was contingent upon whether the course was designed with the expectation for students to use critical thinking skills as well as the instructor’s approach to implementing the course. Qualitative data collected from instructor interviews, classroom observations, and course documents were analyzed with an emphasis on exploring the course design and instructional methods that provided opportunities to foster critical thinking skill development. Findings from the cross-case analysis revealed that although the digital literacy courses were designed and implemented with the expectation students would deploy critical thinking; there was no explicit support for students to develop these skills. The absence of intentional skill development resulted in inequitable opportunities for all students to engage in complex thinking. The implications of this study suggest that if critical thinking is to remain a priority, then universities must expand their support of pedagogical and instructional training for faculty regarding how to support students’ critical thinking skill development.

Keywords: critical thinking skill development, curriculum design, digital literacy, pedagogy

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Authors: Ragy Raafat Gaber Attaalla

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For cardiovascular illness, oral P2Y12 inhibitors including clopidogrel, prasugrel, and ticagrelor are frequently recommended. Each of these medications has advantages and disadvantages. In the absence of genotyping, it has been demonstrated that the stronger platelet aggregation inhibitors prasugrel and ticagrelor are superior than clopidogrel at preventing significant adverse cardiovascular events following an acute coronary syndrome and percutaneous coronary intervention (PCI). Both, nevertheless, come with a higher risk of bleeding unrelated to a coronary artery bypass. As a prodrug, clopidogrel needs to be bioactivated, principally by the CYP2C19 enzyme. A CYP2C19 no function allele and diminished or absent CYP2C19 enzyme activity are present in about 30% of people. The reduced exposure to the active metabolite of clopidogrel and reduced inhibition of platelet aggregation among clopidogrel-treated carriers of a CYP2C19 no function allele likely contributed to the reduced efficacy of clopidogrel in clinical trials. Clopidogrel's pharmacogenetic results are strongest when used in conjunction with PCI, but evidence for other indications is growing. One of the most typical examples of clinical pharmacogenetic application is CYP2C19 genotype-guided antiplatelet medication following PCI. Guidance is available from expert consensus groups and regulatory bodies to assist with incorporating genetic information into P2Y12 inhibitor prescribing decisions. Here, we examine the data supporting genotype-guided P2Y12 inhibitor selection's effects on clopidogrel response and outcomes and discuss tips for pharmacogenetic implementation. We also discuss procedures for using genotype data to choose P2Y12 inhibitor therapies as well as any unmet research needs. Finally, choosing a P2Y12 inhibitor medication that optimally balances the atherothrombotic and bleeding risks may be influenced by both clinical and genetic factors.

Keywords: inhibitors, cardiovascular events, coronary intervention, pharmacogenetic implementation

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Authors: Juliana A. B. Silva, Caio H. T. L. Albuquerque, Leonardo L. dos Santos, Cristiane K. Oliveira, Ivani Malvestiti, Fernando Hallwass, Ricardo L. Longo

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Complexes with lanthanide ions have been extensively studied due to their applications as luminescent, magnetic and catalytic materials as molecular or extended crystals, thin films, glasses, polymeric matrices, ionic liquids, and in solution. NMR chemical shift data in solution have been reported and suggest fluxional structures in a wide range of coordination compounds with rare earth ions. However, the fluxional mechanisms for these compounds are still not established. This structural fluxionality may affect the photophysical, catalytic and magnetic properties in solution. Thus, understanding the structural interconversion mechanisms may aid the design of coordination compounds with, for instance, improved (electro)luminescence, catalytic and magnetic behaviors. The [Eu(btfa)₃bipy] complex, where btfa= 4,4,4-trifluoro-1-phenyl-1,3-butanedionate and bipy= 2,2’-bipiridyl, has a well-defined X-ray crystallographic structure and preliminary 1H NMR data suggested a structural fluxionality. Thus, we have investigated a series of coordination compounds with lanthanide ions [Ln(btfa)₃L], where Ln = La, Eu, Gd or Yb and L= bipy or phen (phen=1,10-phenanthroline) using a combined theoretical-experimental approach. These complexes were synthesized and fully characterized, and detailed NMR measurements were obtained. They were also studied by quantum chemical computational methods (DFT-PBE0). The aim was to determine the relevant factors in the structure of these compounds that favor or not the fluxional behavior. Measurements of the 1H NMR signals at variable temperature in CD₂Cl₂ of the [Eu(btfa)₃L] complexes suggest that these compounds have a fluxional structure, because the crystal structure has non-equivalent btfa ligands that should lead to non-equivalent hydrogen atoms and thus to more signals in the NMR spectra than those obtained at room temperature, where all hydrogen atoms of the btfa ligands are equivalent, and phen ligand has an effective vertical symmetry plane. For the [Eu(btfa)₃bipy] complex, the broadening of the signals at –70°C provides a lower bound for the coalescence temperature, which indicates the energy barriers involved in the structural interconversion mechanisms are quite small. These barriers and, consequently, the coalescence temperature are dependent upon the radii of the lanthanide ion as well as to their paramagnetic effects. The PBE0 calculated structures are in very good agreement with the crystallographic data and, for the [Eu(btfa)₃bipy] complex, this method provided several distinct structures with almost the same energy. However, the energy barrier for structural interconversion via dissociative pathways were found to be quite high and could not explain the experimental observations. Whereas the pseudo-rotation pathways, involving the btfa and bipy ligands, have very small activation barriers, in excellent agreement with the NMR data. The results also showed an increase in the activation barrier along the lanthanide series due to the decrease of the ionic radii and consequent increase of the steric effects. TD-DFT calculations showed a dependence of the ligand donor state energy with different structures of the complex [Eu(btfa)₃phen], which can affect the energy transfer rates and the luminescence. The energy required to promote the structural fluxionality may also enhance the luminescence quenching in solution. These results can aid in the design of more luminescent compounds and more efficient devices.

Keywords: computational chemistry, lanthanide-based compounds, NMR, structural fluxionality

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