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Computational development of aryl sulfone compounds as potential NNRTIs

Zhang et al. | Oct 12, 2022

Computational development of aryl sulfone compounds as potential NNRTIs

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

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Contrasting role of ASCC3 and ALKBH3 in determining genomic alterations in Glioblastoma Multiforme

Sriram et al. | Sep 27, 2022

Contrasting role of <i>ASCC3</i> and <i>ALKBH3</i> in determining genomic alterations in Glioblastoma Multiforme

Glioblastoma Multiforme (GBM) is the most malignant brain tumor with the highest fraction of genome alterations (FGA), manifesting poor disease-free status (DFS) and overall survival (OS). We explored The Cancer Genome Atlas (TCGA) and cBioportal public dataset- Firehose legacy GBM to study DNA repair genes Activating Signal Cointegrator 1 Complex Subunit 3 (ASCC3) and Alpha-Ketoglutarate-Dependent Dioxygenase AlkB Homolog 3 (ALKBH3). To test our hypothesis that these genes have correlations with FGA and can better determine prognosis and survival, we sorted the dataset to arrive at 254 patients. Analyzing using RStudio, both ASCC3 and ALKBH3 demonstrated hypomethylation in 82.3% and 61.8% of patients, respectively. Interestingly, low mRNA expression was observed in both these genes. We further conducted correlation tests between both methylation and mRNA expression of these genes with FGA. ASCC3 was found to be negatively correlated, while ALKBH3 was found to be positively correlated, potentially indicating contrasting dysregulation of these two genes. Prognostic analysis showed the following: ASCC3 hypomethylation is significant with DFS and high ASCC3 mRNA expression to be significant with OS, demonstrating ASCC3’s potential as disease prediction marker.

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Survival of Escherichia coli K-12 in various types of drinking water

Hanna et al. | Sep 25, 2022

Survival of <i>Escherichia coli</i> K-12 in various types of drinking water

For public health, drinking water should be free of bacterial contamination. The objective of this research is to identify the fate of bacteria if drinking water becomes contaminated and inform consumers on which water type enables the least bacteria to survive. We hypothesized that bottled mineral water would provide the most sufficient conditions for E. coli to survive. We found that if water becomes contaminated, the conditions offered by the three water types at room temperature allow E. coli to survive up to three days. At 72 hours, the bottled spring water had the highest average colony forming units (CFUs), with tap and mineral water CFU values statistically lower than spring water but not significantly different from each other. The findings of this research highlight the need of implementing accessible quality drinking water for the underserved population and for the regulation of water sources.

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Identifying Neural Networks that Implement a Simple Spatial Concept

Zirvi et al. | Sep 13, 2022

Identifying Neural Networks that Implement a Simple Spatial Concept

Modern artificial neural networks have been remarkably successful in various applications, from speech recognition to computer vision. However, it remains less clear whether they can implement abstract concepts, which are essential to generalization and understanding. To address this problem, the authors investigated the above vs. below task, a simple concept-based task that honeybees can solve, using a conventional neural network. They found that networks achieved 100% test accuracy when a visual target was presented below a black bar, however only 50% test accuracy when a visual target was presented below a reference shape.

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The feeling of beauty in music: Relaxing and not confusing

Jain et al. | Sep 07, 2022

The feeling of beauty in music: Relaxing and not confusing

Here, the authors sought to better understand how and why people experience beauty in music. They explored this fundamental aesthetic response by considering numerous emotional responses of participants to diverse musical excerpts using a 42-item Aesthetic Emotions Scale assessment. They found that the highly nuanced emotional experience of beauty in music includes positive, negative, and knowledge-related feelings.

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The impact of COVID-19 quarantine on physical activities in Basra, Iraq: A cross-sectional study

Al Saeedi et al. | Aug 30, 2022

The impact of COVID-19 quarantine on physical activities in Basra, Iraq: A cross-sectional study

As the COVID-19 pandemic continues, the authors noticed a change in the physical activity of many people, as well as a change in the type of physical activity they practice. Here, the authors used a cross-sectional survey of 150 participants from the province of Basra in Iraq. They found an overall decrease in the number of days of physical activity for participants along with an increasing proportion of at-home exercises compared to other activities that are performed inside sports clubs during the pandemic.

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Application of gene therapy for reversing T-cell dysfunction in cancer

Hyun Lee et al. | Aug 25, 2022

Application of gene therapy for reversing T-cell dysfunction in cancer

Since cancer cells inhibit T-cell activity, the authors investigated a method to reverse T-cell disfunction with gene therapy, so that the T-cells would become effective once again in fighting cancer cells. They used the inhibition of proprotein convertases (PCSK1) in T cells and programmed death-ligand 1 (CD274) in cancer cells. They observed the recovery of IL-2 expression in Jurkat cells, with increased recovery noted in a co-culture sample. This study suggests a novel strategy to reactivate T cells.

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Health services in Iraq - A cross-sectional survey of adolescents in Basra

Al Saeedi et al. | Aug 12, 2022

Health services in Iraq - A cross-sectional survey of adolescents in Basra

This study is a cross-sectional survey of adolescents in Basra, Iraq, from November 2020 to March 2021 about types of adolescent problems, the individuals and institutions adolescents turn to, and the role of public health centers in dealing with their problems. The survey found that psychological problems represent the largest proportion of health problems, and most adolescents turn to their parents to discuss their problems. The work indicates that there is an urgent need to pay attention to public health centers and provide health and psychological support to adolescents.

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