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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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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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Spectroscopic Kinetic Monitoring and Molecular Dynamics Simulations of Biocatalytic Ester Hydrolysis in Non-Aqueous Solvent

Chen et al. | Dec 20, 2020

Spectroscopic Kinetic Monitoring and Molecular Dynamics Simulations of Biocatalytic Ester Hydrolysis in Non-Aqueous Solvent

Lipases are a common class of enzymes that catalyze the breakdown of lipids. Here the authors characterize the the activity of pancreatic lipase in different organic solvents using a choloremetric assay, as well as using molecular dynamic simulations. They report that the activity of pancreatic lipase in 5% methanol is more than 25% higher than in water, despite enzyme stability being comparable in both solvents. This suggests that, for industrial applications, using pancreatic lipase in 5% methanol solution might increase yield, compared to just water.

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The Long-Term Effect of CBD Crystals and CBD Oil on Depressive-Associated Rat Behaviors

Yang et al. | Dec 18, 2020

The Long-Term Effect of CBD Crystals and CBD Oil on Depressive-Associated Rat Behaviors

Cannabidiol (CBD) is a chemical extracted from cannabis and shown by some studies to alleviate the symptoms of many mental disorders, especially major depressive disorder. The authors hypothesized that chronic treatments with purified CBD through oral administration would relieve depression-associated behaviors in normal healthy rats under adverse conditions. A statistical analysis of the experimental data suggested that long-term consumption of CBD could elicit depression associated symptoms in normal rats without depression. The results imply that people should consume CBD-containing products with extreme caution and highlight the need to carefully monitor the use of CBD in health care products.

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