Browse Articles

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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Spider Density Shows Weak Relationship with Vegetation Density

Ryon et al. | Jul 03, 2020

Spider Density Shows Weak Relationship with Vegetation Density

Evidence supports that spiders have many ecological benefits including insect control and predation in the food chain. In this study the authors investigate that whether the percent of vegetation coverage and spider density are correlated. They determine that despite the trend there is no statistically significant correlation.

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The Parent-Child Relationship During the College Planning Process

Vanden et al. | Sep 19, 2019

The Parent-Child Relationship During the College Planning Process

To explore the parent-child relationship during college planning, authors surveyed high school juniors from two private schools (boarding school vs. non-boarding parochial school). After coding, survey answers indicate students at boarding schools were found to have greater fear of parental control and disappointment, while students at non-boarding parochial schoolexpressed a greater need for parental assistance.

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On the Relationship Between Viscosity and Surface Tension

Wei et al. | Sep 16, 2014

On the Relationship Between Viscosity and Surface Tension

Surface tension and viscosity are both measures of how "sticky" a liquid is, but are they related? The authors here investigate the surface tension and viscosity of mixtures of water with different concentrations of agar agar, flour, or detergent. Surprisingly, they find that the least viscous mixtures had the strongest surface tensions, indicating that the two properties are not linked.

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Friend or Foe: Investigating the Relationship between a Corn Crop and a Native Ragweed Population

Wainwright et al. | May 07, 2014

Friend or Foe: Investigating the Relationship between a Corn Crop and a Native Ragweed Population

Farmers will need to increase crop yields to feed the world's growing population efficiently. The authors here investigate the effects of growing corn in the presence or absence of ragweed, an invasive weed found in many fields and gardens. Surprisingly, the authors found that corn grown in the presence of weeds grew taller and were more productive than corn that had weeds removed. This may help gardeners rethink the necessity of weeding, and may point a way to improve farm yields in the future.

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Strain-selective in vitro and in silico structure activity relationship (SAR) of N-acyl β-lactam broad spectrum antibiotics

Poosarla et al. | Oct 19, 2021

Strain-selective <i>in vitro</i> and <i>in silico</i> structure activity relationship (SAR) of N-acyl β-lactam broad spectrum antibiotics

In this study, the authors investigate the antibacterial efficacy of penicillin G and its analogs amoxicillin, carbenicillin, piperacillin, cloxacillin, and ampicillin, against four species of bacteria. Results showed that all six penicillin-type antibiotics inhibit Staphylococcus epidermidis, Escherichia coli, and Neisseria sicca with varying degrees of efficacy but exhibited no inhibition against Bacillus cereus. Penicillin G had the greatest broad-spectrum antibacterial activity with a high radius of inhibition against S. epidermidis, E. coli, and N. sicca.

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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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