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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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Statistically Analyzing the Effect of Various Factors on the Absorbency of Paper Towels

Tao et al. | Dec 04, 2020

Statistically Analyzing the Effect of Various Factors on the Absorbency of Paper Towels

In this study, the authors investigate just how effectively paper towels can absorb different types of liquid and whether changing the properties of the towel (such as folding it) affects absorbance. Using variables of either different liquid types or the folded state of the paper towels, they used thorough approaches to make some important and very useful conclusions about optimal ways to use paper towels. This has important implications as we as a society continue to use more and more paper towels.

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The effects of COVID-19 pandemic social isolation on the mental and physical health of the general population

Cinque et al. | Oct 15, 2022

The effects of COVID-19 pandemic social isolation on the mental and physical health of the general population

Here, seeking to better understand on the effects of social isolation during the COVID-19 pandemic, the authors used a survey during April and May of 2020 of participants primarily in Long Island, NY to assess the physical and mental health of the general population. They found negative impacts to physical health and increases in depressive symptoms and feelings of loneliness across all groups. More significant increases in negative mental health symptoms were observed in younger age groups and amongst women.

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Correlation between shutdowns and CO levels across the United States.

Gupta et al. | Dec 05, 2021

Correlation between shutdowns and CO levels across the United States.

Concerns regarding the rapid spread of Sars-CoV2 in early 2020 led company and local governmental officials in many states to ask people to work from home and avoid leaving their homes; measures commonly referred to as shutdowns. Here, the authors investigate how shutdowns affected carbon monoxide (CO) levels in 15 US states using publicly available data. Their results suggest that CO levels decreased as a result of these measures over the course of 2020, a trend which started to reverse after shutdowns ended.

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