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Exploring a Possible Link Between ADHD and Inattentional Blindness

Younger et al. | Dec 21, 2020

Exploring a Possible Link Between ADHD and Inattentional Blindness

Attention Deficit Hyperactivity Disorder (ADHD) is characterized by impulsivity, hyperactivity, and inattention. The authors hypothesized that people with ADHD would display more inattentional blindness in perceptually simple tasks and less inattentional blindness in perceptually complex tasks. The results indicate that there is no significant correlation between ADHD and inattentional blindness in either type of task.

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How visualization influences strength endurance

Moore et al. | Jul 06, 2022

How visualization influences strength endurance

Recognizing a potential link between mental focus and physical endurance, here, the authors considered the effects of mental visualization on strength endurance. By comparing the number of repetitions completed in sets where the lifter was aware of the weight to be lifted against sets where the lifter was kept unaware, they found that the lifter was able to maintain strength endurance when unable to accurately visualize the weight they lifted in this exploratory study.

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The Effect of Concentration on the Pressure of a Sodium Chloride Solution Inside Dialysis Tubing

Dye et al. | Nov 13, 2018

The Effect of Concentration on the Pressure of a Sodium Chloride Solution Inside Dialysis Tubing

In this study, the authors investigate the effects of sodium levels on blood pressure, one of the most common medical problems worldwide. They used a simulated blood vessel constructed from dialysis tubing to carefully analyze pressure changes resulting from various levels of sodium in the external solution. They found that when the sodium concentration in the simulated blood vessel was higher than the external fluid, internal pressure increased, while the reverse was true when the sodium concentration was lower than in the surrounding environment. These results highlight the potential for sodium concentration to have a significant effect on blood pressure in humans by affecting the rate of osmosis across the boundaries of actual blood vessels.

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High-throughput virtual screening of novel dihydropyrimidine monastrol analogs reveals robust structure-activity relationship to kinesin Eg5 binding thermodynamics

Shern et al. | Jan 20, 2021

High-throughput virtual screening of novel dihydropyrimidine monastrol analogs reveals robust structure-activity relationship to kinesin Eg5 binding thermodynamics

As cancer continues to take millions of lives worldwide, the need to create effective therapeutics for the disease persists. The kinesin Eg5 assembly motor protein is a promising target for cancer therapeutics as inhibition of this protein leads to cell cycle arrest. Monastrol, a small dihydropyrimidine-based molecule capable of inhibiting the kinesin Eg5 function, has attracted the attention of medicinal chemists with its potency, affinity, and specificity to the highly targeted loop5/α2/α3 allosteric binding pocket. In this work, we employed high-throughput virtual screening (HTVS) to identify potential small molecule Eg5 inhibitors from a designed set of novel dihydropyrimidine analogs structurally similar to monastrol.

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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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Homology modeling of clinically-relevant rilpivirine-resistant HIV-RT variants identifies novel rilpivirine analogs with retained binding affinity against NNRTI-resistant HIV mutations

Luk et al. | Jan 24, 2022

Homology modeling of clinically-relevant rilpivirine-resistant HIV-RT variants identifies novel rilpivirine analogs with retained binding affinity against NNRTI-resistant HIV mutations

Human immunodeficiency virus (HIV), which affects tens of millions of individuals worldwide, can lead to acquired immunodeficiency syndrome (AIDS). While there is currently no cure for HIV, the development of small molecule antiretroviral agents has greatly improved the prognosis of infected individuals, especially in developed countries. Here, the authors employ homology modeling and molecular docking towards the identification of novel rilpivirine analogs that retain high binding affinity to clinically relevant rilpivirine-resistant mutations of the HIV reverse transcriptase enzyme.

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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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