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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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Do Attractants Bias the Results of Malaise Trap Research?

Martinez et al. | Jan 22, 2020

Do Attractants Bias the Results of Malaise Trap Research?

Malaise traps are commonly used to collect flying insects for a variety of research. In this study, researchers hypothesized the attractants used in these traps may create bias in insect studies that could lead to misinterpreted data. To test this hypothesis two different kinds of attractant were used in malaise traps, and insect diversity was assessed. Attractants were found to alter the dispersion of insects caught in traps. These findings can inform future malaise traps studies on insect diversity.

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Effects of Coolant Temperature on the Characteristics of Soil Cooling Curve

Wang et al. | Jan 16, 2020

Effects of Coolant Temperature on the Characteristics of Soil Cooling Curve

In this article, the authors investigate whether coolant temperature affects soil cooling curves of soil with otherwise identical properties. The coolant temperature is representative of environmental temperature, and the authors hypothesized that differences in this temperature would not affect the freezing temperature of soil. Their findings validated their hypothesis providing helpful information relevant to understanding how frost heaves happen and how to predict their occurrence more accurately.

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Changes for Development of Al2O3 Coated PVA (Polyvinyl Alcohol) Composite Nonwoven Separator For Improving Thermal and Electrochemical Properties

Kim et al. | Oct 16, 2019

Changes for Development of Al2O3 Coated PVA (Polyvinyl Alcohol) Composite Nonwoven Separator For Improving Thermal and Electrochemical Properties

Lithium-ion batteries, a breakthrough in chemistry that enabled the electronic revolution we live today have become an essential part of our day-to-day life. A phone battery running out after a heavy day of use with limited opportunities for recharging is a well-known and resented experience by almost everyone. How then can we make batteries more efficient? This paper proposes the use of a different type of separator, that improves the charging and discharging capacities of lithium ions compared to the classical separator. This and similar attempts to improve Lithium-ion battery function could facilitate the development of higher-performance batteries that work longer and withstand harsher use.

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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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Measuring Exoplanetary Radii Using Transit Photometry

Tang et al. | May 07, 2019

Measuring Exoplanetary Radii Using Transit Photometry

Studying exoplanets, or planets that orbit a star other than the Sun, is critical to a greater understanding the formation of planets and how Earth's solar system differs from others. In this study the authors analyze the transit light curves of three hot Jupiter exoplanets to ultimately determine if and how these planets have changed since their discovery.

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