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Singlet oxygen production analysis of reduced berberine analogs via NMR spectroscopy

Su et al. | Feb 10, 2023

Singlet oxygen production analysis of reduced berberine analogs via NMR spectroscopy

Berberine is a natural product isoquinoline alkaloid derived from plants of the genus Berberis. When exposed to photoirradiation, it produces singlet oxygen through photosensitization of triplet oxygen. Through qNMR analysis of 1H NMR spectra gathered through kinetic experiments, we were able to track the generation of a product between singlet oxygen and alpha terpinene, allowing us to quantitatively measure the photosensitizing properties of our scaffolds.

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The presence of Wolbachia in Brood X cicadas

Hasan et al. | Oct 15, 2022

The presence of <em>Wolbachia</em> in Brood X cicadas

Here, seeking to understand a possible cause of the declining popluations of Brood X cicadas in Ohio and Indiana, the authors investigated the presence of Wolbachia, an inherited bacterial symbiont that lives in the reproductive cells of approximately 60% of insect species in these cicadas. Following their screening of one-hundred 17-year periodical cicadas, they only identified the presence of Wolbachia infection in less than 2%, suggesting that while Wolbachia can infect cicadas it appears uncommon in the Brood X cicadas they surveyed.

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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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