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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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Predicting asthma-related emergency department visits and hospitalizations with machine learning techniques

Chatterjee et al. | Oct 25, 2021

Predicting asthma-related emergency department visits and hospitalizations with machine learning techniques

Seeking to investigate the effects of ambient pollutants on human respiratory health, here the authors used machine learning to examine asthma in Lost Angeles County, an area with substantial pollution. By using machine learning models and classification techniques, the authors identified that nitrogen dioxide and ozone levels were significantly correlated with asthma hospitalizations. Based on an identified seasonal surge in asthma hospitalizations, the authors suggest future directions to improve machine learning modeling to investigate these relationships.

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Racial disparities in school discipline in Collier County, Florida

Khan et al. | Jun 21, 2024

Racial disparities in school discipline in Collier County, Florida
Image credit: Ivan Aleksic

Here, the authorized analyzed data from the Florida Department of Education Office of Safe Schools regarding disciplinary outcomes in Collier County public schools. They reported that Black Students were more likely to receive both in-school and out-of-school suspensions than White students, which they concluded suggests racial inequities in school discipline that requires addressing as a society.

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