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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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Bacteroides thetaiotaomicron Growth Numbers Are Unchanged in the Presence of Yogurt

Phan et al. | Dec 29, 2016

<i>Bacteroides thetaiotaomicron</i> Growth Numbers Are Unchanged in the Presence of Yogurt

Disruptions to the microbiome, specifically the imbalance in the two major phyla, the Firmicutes and the Bacteroidetes, have been linked to the development of obesity. This study explored whether or not Fage plain total 0% Greek yogurt, which contains live and active bacterial cultures belonging to the Firmicute phylum, could decrease the numbers of Bacteroides thetaiotaomicron, an organism found in the human gut that belongs to the Bacteroidetes phylum.

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Simulating single versus cocktail antibiotic effects on the human gut microbiome

Patel et al. | Jul 19, 2026

Simulating single versus cocktail antibiotic effects on the human gut microbiome
Image credit: Volodymyr Hryshchenko

This study, uses SimulATe to model changes in microbial diversity and community structure upon administering a cocktail of antibiotics versus a single antibiotic. The authors hypothesized that antibiotic cocktails, particularly those combining broad-spectrum drugs like tetracyclines and trimethoprims, would cause a more significant reduction in gut microbial diversity compared to single-drug treatments. The findings confirmed a greater loss of microbial diversity with combinatorial treatments compared to single-drug treatments. While individual antibiotics dynamically reshaped the surviving species of the microbiome, antibiotic cocktails frequently cleared all species of the gut microbiome.

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Giving Teens a Voice: Sources of Stress for High School Students

Corson et al. | Sep 09, 2019

Giving Teens a Voice: Sources of Stress for High School Students

The authors investigate the negative effects stress has on teen mental and physical health. Through a survey, they give Virginia teens a voice in revising the Health and Physical Education curriculum to include a standards of learning (SOL). Notably they identify factors contributing to stress levels including homework level, amount of free and sleep time, parental pressure and family encouragement.

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Molecular Alterations in a High-Fat Mouse Model Before the Onset of Diet–Induced Nonalcoholic Fatty Liver Disease

Lee et al. | Sep 20, 2016

Molecular Alterations in a High-Fat Mouse Model Before the Onset of Diet–Induced Nonalcoholic Fatty Liver Disease

Nonalcoholic fatty liver disease (NAFLD) is one of the most prevalent chronic liver diseases worldwide, but there are few studied warning signs for early detection of the disease. Here, researchers study alterations that occur in a mouse model of NAFLD, which indicate the onset of NAFLD sooner. Earlier detection of diseases can lead to better prevention and treatment.

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