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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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How Ethanol Concentration Affects Catalase Catalysis of Hydrogen Peroxide

Liu et al. | Nov 15, 2021

How Ethanol Concentration Affects Catalase Catalysis of Hydrogen Peroxide

Catalase is a critical enzyme in the human body because it is capable of converting potentially dangerous hydrogen peroxide into water and oxygen. This work asks whether ethanol affects catalase activity, as alcohol consumption has been often linked to hepatitis occurring in the liver, where catalase level is especially high, and ethanol is known to be capable of denaturing proteins. Testing different concentrations of ethanol found that higher concentrations reduced the activity of catalase. This work has important implications on the negative effects of ethanol on metabolism, in which catalase plays an important role, and protein function more broadly.

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The Effects of Atmospheric Attenuation on Cosmic Ray Muons: How is Surface Level Cosmic Ray Muon Flux Affected by Atmospheric Attenuation?

Sun et al. | Sep 11, 2021

The Effects of Atmospheric Attenuation on Cosmic Ray Muons: How is Surface Level Cosmic Ray Muon Flux Affected by Atmospheric Attenuation?

Cosmic rays are high-energy astronomical particles originating from various sources across the universe. Here, The authors sought to understand how surface-level cosmic-ray muon flux is affected by atmospheric attenuation by measuring the variation in relative muon-flux rate relative to zenith angle, testing the hypothesis that muons follow an exponential attenuation model. The attenuation model predicts an attenuation length of 6.3 km. This result implies that only a maximum of 24% of muons can reach the Earth’s surface, due to both decay and atmospheric interactions.

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Androgen Diffusion Patterns in Soil: Potential Watershed Impacts

Corson et al. | Jan 24, 2019

Androgen Diffusion Patterns in Soil: Potential Watershed Impacts

Androgens are natural or synthetic steroid hormones that control secondary male sex characteristics. Androgens are excreted in cattle urine and feces, and can run off or seep into nearby waters, negatively impacting aquatic life and potentially polluting human water sources. Here, the authors investigated the effectiveness of soil as a natural barrier against androgen flow into vulnerable waterways. Their results, obtained by testing diffusion patterns of luminol, an androgen chemical analog, indicated that soil is a poor barrier to androgen diffusion.

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The Effects of Antioxidants on the Climbing Abilities of Drosophila melanogaster Exposed to Dental Resin

Prashanth et al. | Jan 17, 2019

The Effects of Antioxidants on the Climbing Abilities of <em>Drosophila melanogaster</em> Exposed to Dental Resin

Dental resins can be a source of reactive oxygen species (ROS) which in unruly amounts can be toxic to cellular and overall health. In this report, the authors test whether the consumption of antioxidant rich foods like avocado and asparagus can protect against the effect of dental resin-derived ROS. However, rather than testing humans, they use fruit flies and their climbing abilities as an experimental readout.

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Stereolithography 3D-printed stents with silica and zirconia nanoparticle reinforcement for intracranial aneurysm treatment

Panda et al. | Oct 12, 2026

Stereolithography 3D-printed stents with silica and zirconia nanoparticle reinforcement for intracranial aneurysm treatment
Image credit: Panda, Jeong, and Srinivasan

This manuscript focuses on improving the mechanical strength and radiopacity of SLA 3D-printed stent materials by incorporating nanoparticles for their application in flow-diverting stents (FDSs) used to treat aneurysms. The authors used biocompatible, bioresorbable resin formulations with varying concentrations of silica and zirconium to enhance tensile strength and radiopacity, respectively. The authors employed SEM to confirm the incorporation of nanoparticles, and CT imaging was used to assess the effect of zirconium-infused FDSs.

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