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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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Electrocatalytic oxidation of furfural on Co3O4/nickel foam catalyst: performance and mechanistic study

Song et al. | Jul 19, 2026

Electrocatalytic oxidation of furfural on Co<sub>3</sub>O<sub>4</sub>/nickel foam catalyst: performance and mechanistic study
Image credit: Shraga kopstein

In this study, the authors hypothesized that the unique redox properties of cobalt oxide (Co3O4), combined with the conductive nature of the nickel foam (NF) substrate, synergistically enhances the catalytic performance for furfural oxidation. The study showed successful synthesis of Co3O4 nanoflowers directly grown on NF and tested their capacity to serve as a highly efficient electrocatalyst for furfural oxidation. Beyond furfural oxidation, this study also offers broader implications for sustainable chemistry by establishing design principles for efficient nucleophilic oxidation reaction catalysts, demonstrating an energy-saving alternative to conventional oxygen evolution reaction-coupled processes, and showcasing how biomass conversion can be integrated with renewable energy systems.

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Rethinking the electric vehicle tax policy: prioritizing affordable solutions for environmental impact

Miao et al. | Jan 26, 2026

Rethinking the electric vehicle tax policy: prioritizing affordable solutions for environmental impact

Car emissions harm both the environment and human health, and current U.S. EV tax credits mainly benefit high-income households because EVs are expensive. This study evaluates U.S. vehicle emissions policies by analyzing 2022 national vehicle data to compare the fuel economy and greenhouse gas impacts of the current EV tax credit with a proposed policy that incentivizes hybrid vehicle purchases.

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Analysis of the catalytic efficiency of spent coffee grounds and titanium dioxide using UV-Vis spectroscopy

Jahng et al. | Dec 09, 2025

Analysis of the catalytic efficiency of spent coffee grounds and titanium dioxide using UV-Vis spectroscopy
Image credit: Jahng and Kim

This paper looks at using spent coffee grounds as a partial substitute for titanium dioxide (TiO2) as a catalyst for chemical reactions. Using UV-Vis spectrophotometry, they found that adding the coffee grounds to TiO2 in a 3:1 ratio, there is still meaningful catalytic activity. This offers a cheaper solution than just using pure TiO2.

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