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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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The relationship between macroinvertebrates, water quality, and the health of Stevens Creek

Li et al. | Aug 18, 2021

The relationship between macroinvertebrates, water quality, and the health of Stevens Creek

Stevens Creek, which flows through Santa Clara County in California, provides a crucial habitat for federally designated threatened steelhead trout, with a portion of the trout’s diet being dependent on the presence and abundance of macroinvertebrates that inhabit the creek. In this article, the authors investigate how the water chemistry within the creek was associated with the abundance and diversity of macroinvertebrates, and subsequently the creek’s health. They conduct qualitative analysis of macroinvertebrates and water quality to obtain a general understanding of the health of Stevens Creek.

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The Effect of School Climate and Parenting Style on Academic Achievement

Myers et al. | Dec 16, 2020

The Effect of School Climate and Parenting Style on Academic Achievement

Research suggests that less effective styles of parenting tend to negatively affect grades, and more effective styles tend to produce higher grades. In this study, the authors verify previous research and confirm such relationships in a sample of African American students in a college preparatory program. By obtaining students’ perception of their school’s climate and parent’s parenting styles by various methods, the authors determined correlated these perceptions to student grades. They found no significant relationship between school climate and academic achievement.

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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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Investigating the Role of Biotic Factors in Host Responses to Rhizobia in the System Medicago truncatula

Rathod et al. | Jan 22, 2019

Investigating the Role of Biotic Factors in Host Responses to Rhizobia in the System Medicago truncatula

Nitrogen-fixing bacteria, such as the legume mutualist rhizobia, convert atmospheric nitrogen into a form that is usable by living organisms. Leguminous plants, like the model species Medicago truncatula, directly benefit from this process by forming a symbiotic relationship with rhizobia. Here, Rathod and Rowe investigate how M. truncatula responds to non-rhizobial bacterial partners.

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