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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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Analyzing resilience in a sample population as a novel qualifier for triage in psychological first aid

Ramesh et al. | Apr 18, 2023

Analyzing resilience in a sample population as a novel qualifier for triage in psychological first aid
Image credit: Mat Napo

While serving as an immediate address for psychological safety and stability, psychological first aid (PFA) currently lacks the incorporation of triage. Without triage, patients cannot be prioritized in correspondence to condition severity that is often called for within emergency conditions. To disentangle the relevance of a potential triage system to PFA, the authors of this paper have developed a method to quantify resilience - a prominent predictor of the capability to recover from a disaster. With this resilience index, they have quantified resilience of differing age, race, and sex demographics to better inform the practice of PFA and potential demographic prioritization via a triage system.

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An Analysis of the Mathematical Accuracy of Perspective in Paintings

Grewal et al. | Dec 13, 2019

An Analysis of the Mathematical Accuracy of Perspective in Paintings

Here the authors investigate whether there are mathematical inaccuracies of perspective in artists' paintings that are undetectable with our naked eyes. Using the cross-ratio method, they find that there are three significant errors in various famous paintings which increase as the structures in the paintings recede from the viewer.

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The effect of floating plant on water purification: Comparison of the water purification capability of Water Hyacinth, Duckweed, and Azolla

Park et al. | Nov 21, 2020

The effect of floating plant on water purification: Comparison of the water purification capability of Water Hyacinth, Duckweed, and Azolla

Clean water is a necessity for every household, yet water pollution is a serious problem in many parts of the world and plays a major role in compromising water security in the 21st century. In this paper, the authors address the utility of several plants as natural water purifiers. They estimate the effectiveness of duckweed, hyacinth, and azolla in improving the quality of water from the Mithi river in India by measuring several metrics. They conclude that all three plants are effective in improving water quality, suggesting that these plants as eco-friendly options for water treatment.

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A Quantitative Analysis of the Proliferation of Microplastics in Williamston’s Waterways

Schafer et al. | Feb 17, 2019

A Quantitative Analysis of the Proliferation of Microplastics in Williamston’s Waterways

Plastic debris can disrupt marine ecosystems, spread contaminants, and take years to naturally degrade. In this study, Wu et al aim to establish an understanding of the scope of Williamston, Michigan’s microplastics problem, as well as to attempt to find the source of these plastics. Initially, the authors hypothesize that the Williamston Wastewater Treatment Plant was the primary contributor to Williamston’s microplastics pollution. Although they find a general trend of increasing concentrations of microplastics from upstream to downstream, they do not pinpoint the source of Williamston’s microplastics pollution in the present research.

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Analysis of electrodialysis as a method of producing potable water

Shen et al. | May 03, 2024

Analysis of electrodialysis as a method of producing potable water

Here, seeking a way to convert the vast quantity of seawater to drinking water, the authors investigated the purification of seawater to drinking water through electrodialysis. Using total dissolved solids (TDS) as their measure, they found that electrodialysis was able to produce deionized water with TDS values under the acceptable range for consumable water.

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