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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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Mask wearing and oxyhemoglobin saturation effects during exercise

Foss et al. | Jul 15, 2022

Mask wearing and oxyhemoglobin saturation effects during exercise

Wearing face masks has become a common occurrence in everyday life and during athletics due to the spread of diseases. This study tested if masks would affect blood percent saturation of hemoglobin (SpO2) during treadmill exercise. The data analysis showed that mask type, time, and the interaction of mask type and time were significant results, regardless of physical ability. These results may assist athletes in understanding the differences between training and competing with and without a mask.

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The Impact of Effective Density and Compressive Strength on the Structure of Crumpled Paper Balls

Chu et al. | Nov 19, 2020

The Impact of Effective Density and Compressive Strength on the Structure of Crumpled Paper Balls

Crumpling is the process whereby a sheet of paper undergoes deformation to yield a three-dimensional structure comprising a random network of ridges and facets with variable density. The authors hypothesized that the more times a paper sheet is crumpled, the greater its compressive strength. Their results show a relatively strong linear relationship between the number of times a paper sheet is crumpled and its compressive strength.

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The knowledge and perception of opioid abuse and its long-term effects among high schoolers

Shroff et al. | Nov 27, 2021

The knowledge and perception of opioid abuse and its long-term effects among high schoolers

Due to the susceptibility of adolescent age groups to opioid misuse, here the authors sought to determine if there was a difference in the perception and knowledge between 9th and 12th graders regarding the opioid crisis. An educational intervention trial was done with the 9th graders and surveys were used to identify its effects. Although the authors acknowledge a small sample size, their results suggest that their are gaps within the knowledge of adolescents in regards to opioid misuse and its long-term effects that could be addressed with further education.

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Effects of Coolant Temperature on the Characteristics of Soil Cooling Curve

Wang et al. | Jan 16, 2020

Effects of Coolant Temperature on the Characteristics of Soil Cooling Curve

In this article, the authors investigate whether coolant temperature affects soil cooling curves of soil with otherwise identical properties. The coolant temperature is representative of environmental temperature, and the authors hypothesized that differences in this temperature would not affect the freezing temperature of soil. Their findings validated their hypothesis providing helpful information relevant to understanding how frost heaves happen and how to predict their occurrence more accurately.

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Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Sun et al. | Dec 18, 2020

Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Berberine, a natural product alkaloid, and its analogs have a wide range of medicinal properties, including antibacterial and anticancer effects. Here, the authors explored a library of alkyl or aryl berberine analogs to probe binding to double-stranded and G-quadruplex DNA. They determined that the nature of the substituent, the position of the substituent, and the nucleic acid target affect the free energy of binding of berberine analogs to DNA and G-quadruplex DNA, however berberine analogs did not result in net stabilization of G-quadruplex DNA.

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Impact of hog farming on water quality of aquatic environments in North Carolina

Kancharla et al. | Aug 08, 2023

Impact of hog farming on water quality of aquatic environments in North Carolina

This study collected samples from water bodies near hog farms and an aquatic environment not near a hog farm. It was hypothesized that water bodies near the hog farms would have lower water quality with higher turbidity, total dissolved solids (TDS), and pH than the water body not in proximity to a hog farm because of water contamination with hog waste. Results showed that the turbidity was 4–6 times higher, TDS was 1.5–2 times higher, and pH was 3 units higher in the 2 experimental locations compared to the control location. This study and its findings are important for understanding the impact of hog farming on the proximal water bodies.

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