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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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Artificial Intelligence-Based Smart Solution to Reduce Respiratory Problems Caused by Air Pollution

Bhardwaj et al. | Dec 14, 2021

Artificial Intelligence-Based Smart Solution to Reduce Respiratory Problems Caused by Air Pollution

In this report, Bhardwaj and Sharma tested whether placing specific plants indoors can reduce levels of indoor air pollution that can lead to lung-related illnesses. Using machine learning, they show that plants improved overall indoor air quality and reduced levels of particulate matter. They suggest that plant-based interventions coupled with sensors may be a useful long-term solution to reducing and maintaining indoor air pollution.

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Does Gaming Improve Cognitive Skills?

Chakravarti et al. | Jan 26, 2015

Does Gaming Improve Cognitive Skills?

Playing video games may improve mental performance by encouraging practicing logical reasoning skills. Students who played video games in between two tests tended to perform better on the second test than those that did not play video games.

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Idotea balthica comparison: Anatomy, locomotion, and seaweed preference of Massachusetts isopods

Yee et al. | Feb 17, 2022

<em>Idotea balthica</em> comparison: Anatomy, locomotion, and seaweed preference of Massachusetts isopods

Here the authors examined a population of Massachusetts marine isopods, seeking to classify them based on comparison of their morphology, movement, and seaweed preference compared to those of known species. In this process they found that they were most similar to Idotea balthica. The authors suggest that this knowledge combined with monitoring populations of marine biology such as these isopods in different physical and ecological areas can provide useful insight into the effects of climate change.

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Evolution of Neuroplastin-65

Cremers et al. | Oct 26, 2016

Evolution of Neuroplastin-65

Human intelligence is correlated with variation in the protein neuroplastin-65, which is encoded by the NPTN gene. The authors examine the evolution of this gene across different animal species.

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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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