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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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Optimizing surface contact area and electrolyte type to develop a more effective rechargeable battery

Rajapakse et al. | Oct 27, 2024

Optimizing surface contact area and electrolyte type to develop a more effective rechargeable battery
Image credit: Rajapakse and Rajapakse 2024.

Rechargeable batteries are playing an increasingly prominent role in our lives due to the ongoing transition from fossil energy sources to green energy. The purpose of this study was to investigate variables that impact the effectiveness of rechargeable batteries. Alkaline (non-rechargeable) and rechargeable batteries share common features that are critical for the operation of a battery. The positive and negative electrodes, also known as the cathode and anode, are where the energy of the battery is stored. The electrolyte is what facilitates the transfer of cations and anions in a battery to generate electricity. Due to the importance of these components, we felt that a systematic investigation examining the surface area of the cathode and anode as well the impact of electrolytes with different properties on battery performance was justified. Utilizing a copper cathode and aluminum anode coupled with a water in salt electrolyte, a model rechargeable battery system was developed to test two hypotheses: a) increasing the contact area between the electrodes and electrolyte would improve battery capacity, and b) more soluble salt-based electrolytes would improve battery capacity. After soaking in an electrolyte solution, the battery was charged and the capacity, starting voltage, and ending voltage of each battery were measured. The results of this study supported our hypothesis that larger anode/cathodes surface areas and more ionic electrolytes such as sodium chloride, potassium chloride and potassium sulfate resulted in superior battery capacity. Incorporating these findings can help maximize the efficiency of commercial rechargeable batteries.

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The role of xpa-1 and him-1 in UV protection of Caenorhabditis elegans

Tung et al. | Feb 25, 2022

The role of <em>xpa-1</em> and <em>him-1</em> in UV protection of <em>Caenorhabditis elegans</em>

Caenorhabditis elegans xpa-1 and him-1 are orthologs of human XPA and human SMC1A, respectively. Mutations in the XPA are correlated with Xeroderma pigmentosum, a condition that induces hypersensitivity to ultraviolet (UV) radiation. Alternatively, SMC1A mutations may lead to Cornelia de Lange Syndrome, a multi-organ disorder that makes patients more sensitive to UVinduced DNA damage. Both C. elegans genes have been found to be involved in protection against UV radiation, but their combined effects have not been tested when they are both knocked down. The authors hypothesized that because these genes are involved in separate pathways, the simultaneous knockdown of both of these genes using RNA interference (RNAi) in C. elegans will cause them to become more sensitive to UV radiation than either of them knocked down individually. UV protection was measured via the percent survival of C. elegans post 365 nm and 5.4x10-19 joules of UV radiation. The double xpa-1/him-1 RNAi knockdown showed a significantly reduced percent survival after 15 and 30 minutes of UV radiation relative to wild-type and xpa-1 and him-1 single knockdowns. These measurements were consistent with their hypothesis and demonstrated that xpa-1 and him-1 genes play distinct roles in resistance against UV stress in C. elegans. This result raises the possibility that the xpa-1/him-1 double knockdown could be useful as an animal model for studying the human disease Xeroderma pigmentosum and Cornelia de Lange Syndrome.

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Open string vibrato: does it exist?

Ge et al. | May 01, 2025

Open string vibrato: does it exist?
Image credit: Ge and Zhang 2025

Vibrato, defined as a rapid and subtle oscillation in pitch, is a technique that is commonly used by musicians to add expression and colour to notes. However, on stringed instruments, there are certain notes (open string notes) on which it is impossible to perform the technique. Without vibrato, they can sound angular and unpleasant, especially when juxtaposed against other notes played with vibrato. String players therefore use an alternative to achieve the same vibrato effect on the open string — a technique referred to as “open string vibrato”. While the technique is widely used, it is unknown how much of a physical effect it has on the sound waves produced, if any at all. The purpose of this study is to analyse open string vibrato using a statistical approach to provide evidence to characterize the physical effect of the technique, and then compare it to normal vibrato. We hypothesised that it would have a noticeable and measurable effect on the sound waves produced because of the technique’s widespread usage. To test this, notes, with and without either open string vibrato or normal vibrato, were recorded on the violin. We analyzed the audio recordings using a computational and statistical approach. The results of the study partially agreed with our hypothesis: while the technique has an observable physical effect on the sound waves, the effect is weaker than expected. We concluded that open string vibrato does work, but has quite a subtle effect, and thus should only be used when there is no other option.

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Modeling Energy Produced by Solar Panels

Meister et al. | Jan 13, 2018

Modeling Energy Produced by Solar Panels

In this study, the authors test the effect that the tilt angle of a solar panel has on the amount of energy it generates. This investigation highlights a simple way that people can harvest renewable energy more efficiently and effectively.

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