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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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A new hybrid cold storage material

Zhang et al. | Jun 05, 2022

A new hybrid cold storage material

With low-temperature transportation being critical for the progress of research and medical services by preserving biological samples and vaccines, the optimization of cold storage materials is more critical now than ever. The exclusive use of dry ice has its limitations. Notably, it proves insufficient for cold storage during long-range transportation necessary for the delivery of specimens to rural areas. In this article, the authors have proposed a new means of cold storage through the combination of dry ice and ethanol. Upon thorough analysis, the authors have determined their new method as considerably better than the use of pure dry ice across many characteristics, including cold storage capacity, longevity of material, and financial and environmental feasibility.

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A Study on the Coagulating Properties of the M. oleifera Seed

Lakshmanan et al. | Feb 14, 2020

A Study on the Coagulating Properties of the <em>M. oleifera</em> Seed

In this study, the authors investigate whether Moringa Oleifera seeds can serve as material to aid in purifying water. M. oleifera seeds have coagulating properties and the authors hypothesized that including it in a water filtration system would reduce particles, specifically bacteria, in water. Their results show that this system removed the largest percent of bacteria. When used in combination with cilantro, it was actually more efficient than the other techniques! These findings have important implications for creating better and more economical water purification systems.

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The Cohesiveness of the Oscillating Belousov-Zhabotinsky Reaction

Gottlieb et al. | Dec 18, 2018

The Cohesiveness of the Oscillating Belousov-Zhabotinsky Reaction

In this study the author undertakes a careful characterization of a special type of chemical reaction, called an oscillating Belousov-Zhabotinsky (or B-Z) reaction, which has a number of existing applications in biomedical engineering as well as the potential to be useful in future developments in other fields of science and engineering. Specifically, she uses experimental measurements in combination with computational analysis to investigate whether the reaction is cohesive – that is, whether the oscillations between chemical states will remain consistent or change over time as the reaction progresses. Her results indicate that the reaction is not cohesive, providing an important foundation for the development of future technologies using B-Z reactions.

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Optimizing data augmentation to improve machine learning accuracy on endemic frog calls

Anand et al. | Mar 09, 2025

Optimizing data augmentation to improve machine learning accuracy on endemic frog calls
Image credit: Anand and Sampath 2025

The mountain chain of the Western Ghats on the Indian peninsula, a UNESCO World Heritage site, is home to about 200 frog species, 89 of which are endemic. Distinctive to each frog species, their vocalizations can be used for species recognition. Manually surveying frogs at night during the rain in elephant and big cat forests is difficult, so being able to autonomously record ambient soundscapes and identify species is essential. An effective machine learning (ML) species classifier requires substantial training data from this area. The goal of this study was to assess data augmentation techniques on a dataset of frog vocalizations from this region, which has a minimal number of audio recordings per species. Consequently, enhancing an ML model’s performance with limited data is necessary. We analyzed the effects of four data augmentation techniques (Time Shifting, Noise Injection, Spectral Augmentation, and Test-Time Augmentation) individually and their combined effect on the frog vocalization data and the public environmental sounds dataset (ESC-50). The effect of combined data augmentation techniques improved the model's relative accuracy as the size of the dataset decreased. The combination of all four techniques improved the ML model’s classification accuracy on the frog calls dataset by 94%. This study established a data augmentation approach to maximize the classification accuracy with sparse data of frog call recordings, thereby creating a possibility to build a real-world automated field frog species identifier system. Such a system can significantly help in the conservation of frog species in this vital biodiversity hotspot.

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The Effectiveness of Different Palate Relievers Against a Hot Chili Pepper Sauce

Avendaño-Rodríguez et al. | Jun 11, 2016

The Effectiveness of Different Palate Relievers Against a Hot Chili Pepper Sauce

Cuisine with hot chili peppers can be tasty, but sometimes painful to consume because of the burning sensations caused by the capsaicin molecule. The authors wanted to find the palate reliever that decreases the burning sensation of capsaicin the most by testing water, soft drink, olive oil, milk, and ice-cream as possible candidates. The authors hypothesized that olive oil would be the best palate reliever as it is non-polar like the capsaicin molecule. The authors surveyed 12 panelists with low, medium, and high spice tolerances and found that across all levels of spice tolerance, milk and ice-cream were the best palate relievers and soft drink the worst.

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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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The effect of bioenhancers on ampicillin-sulbactam as a treatment against A. baumannii

Balaji et al. | Sep 21, 2024

The effect of bioenhancers on ampicillin-sulbactam as a treatment against <i>A. baumannii<i>

This article explores the potential of piperine, a bioenhancer from black pepper, to improve antibiotic efficacy against antibiotic-resistant Acinetobacter baumannii. By combining piperine with ampicillin-sulbactam, the study demonstrated a significant reduction in bacterial growth for most strains tested, showcasing the promise of bioenhancers in combating resistant pathogens. This research highlights the possibility of reducing the required antibiotic dosage, potentially offering a new strategy in the fight against drug-resistant bacteria.

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