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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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Utilizing the Magnus effect to produce more downforce than a standard wing

Angiras et al. | Aug 15, 2022

Utilizing the Magnus effect to produce more downforce than a standard wing

Here, seeking a better solution to produce downforce that keeps a vehicle grounded at high speeds than wings which tend to result in degraded car performance due to increased air resistance, the authors considered using the Magnus effect as a replacement. The authors found that a spinning cylinder generated significantly more downforce through the Magnus effect than a standard wing at all wind speeds as simulated through the use of a leaf blower. They suggest that a cylinder could be a potential replacement for a wing when downforce is a priority.

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A novel filtration model for microplastics using natural oils and its application to the environment

Park et al. | Jun 27, 2022

A novel filtration model for microplastics using natural oils and its application to the environment

Recognizing the need for a method to filter microplastics from polluted water the authors sought to use nonpolar solvents, palm oil and palm kernel oil, to filter microplastics out of model seawater. By relying on the separation of polar and nonpolar solvents followed by freezing the nonpolar solvent, they reported that microplastics could be extracted with percentages ranging from 96.2% to 94.2%. They also provided an estimation to use this method as part of container ships to clean the Pacific Ocean of microplastics.

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Redesigning an Experiment to Determine the Coefficient of Friction

Hu et al. | Jun 27, 2016

Redesigning an Experiment to Determine the Coefficient of Friction

In a common high school experiment to measure friction coefficients, a weighted mass attached to a spring scale is dragged across a surface at a constant velocity. While the constant velocity is necessary for an accurate measurement, it can be difficult to maintain and this can lead to large errors. Here, the authors designed a new experiment to measure friction coefficients in the classroom using only static force and show that their method has a lower standard deviation than the traditional experiment.

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3D Printed Polymer Scaffolds for Bone Tissue Regeneration

Jayatissa et al. | Apr 26, 2019

3D Printed Polymer Scaffolds for Bone Tissue Regeneration

Scientists are always on the quest to improve the body's healing abilities and broken bones are no exception. In this article, the authors investigate properties of 3D-printed biocompatible polymers used to improve bone healing. With such efforts, we can hope to, one day, improve bone scaffolding materials in ways that make the natural healing processes more efficient, reducing the time needed for recovery from bone fractures.

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