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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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The Effect of Various Liquid Mediums on the Transport of Photonic Energy and its Impact on the Quantum Efficiency of Photovoltaic Cells

Payra et al. | May 05, 2015

The Effect of Various Liquid Mediums on the Transport of Photonic Energy and its Impact on the Quantum Efficiency of Photovoltaic Cells

A photovoltaic cell (PV cell), or solar cell, converts the energy of light into electricity and is the basis for solar power. In order to increase the efficiency of PV cells, the authors in this study used common household items as photon transmissions mediums and measured their effects on the temperature and voltage output of the PV cells.

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Which Diaper is More Absorbent, Huggies or Pampers?

Shramko et al. | Sep 19, 2013

Which Diaper is More Absorbent, Huggies or Pampers?

The authors here investigate the absorbency of two leading brands of diapers. They find that Huggies Little Snugglers absorb over 50% more salt water than Pampers Swaddlers, although both absorb significantly more fluid than what an average newborn can produce.

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The sweetened actualities of neural membrane proteins: A computational structural analysis

Chauhan et al. | Nov 03, 2022

The sweetened actualities of neural membrane proteins: A computational structural analysis

Here, seeking to better understand the roles of glycans in the receptors of active sites of neuronal cells, the authors used molecular dynamics simulations to to uncover the dynamic nature of N-glycans on membrane proteins. The authors suggest the study of theinteractions of these membrane poreins could provide future potential therapeutic targets to treat mental diseases.

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The Effect of Different Fructose Diets on the Lifespan of C. elegans

Chen et al. | May 10, 2020

The Effect of Different Fructose Diets on the Lifespan of <em>C. elegans</em>

High-fructose diets consumed widely in modern societies predisposes to metabolic diseases such as diabetes. Using the worm C. elegans, the authors of this study investigated the effect of fructose on the worm's survival rates. They found that worms fed 15% fructose had a lower life expectancy than those on a fructose-free diet. These results suggest that, like in humans, fructose has a negative effect on worm survival, which makes them an easy, attractive model to study the effects of fructose on health.

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Increased carmine red exposure periods yields a higher number of vacuoles formed in Tetrahymena pyriformis

Shah et al. | Nov 18, 2022

Increased carmine red exposure periods yields a higher number of vacuoles formed in <em>Tetrahymena pyriformis</em>

T. pyriformis can use phagocytosis to create vacuoles of carmine red, a dye which is made using crushed insects and is full of nutrients. Establishing a relationship between vacuole formation and duration of exposure to food can demonstrate how phagocytosis occurs in T. pyriformis. We hypothesized that if T. pyriformis was incubated in a carmine red solution, then more vacuoles would form over time in each cell.

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Ladder Fuel Treatments Effect Burn Area of Forest Fires in Semi-Arid High Elevation Climates

Schwartz et al. | Oct 05, 2020

Ladder Fuel Treatments Effect Burn Area of Forest Fires in Semi-Arid High Elevation Climates

In this study, the authors investigate a timely and important topic: forest fires. More specifically, they use a wildfire simulator to test how ladder fuels effect the burn area of a forest fire. Ladder fuels are fuels that cause a forest fire to rise up from the forest floor to the canopy, which may affect the overall spread. They simulated fire spread with different levels of ladder fuel treatment and found that the spread of a burn area would indeed decrease with increased ladder fuel treatment. These findings have important implications for forest and forest fire management.

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