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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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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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The effects of COVID-19 pandemic social isolation on the mental and physical health of the general population

Cinque et al. | Oct 15, 2022

The effects of COVID-19 pandemic social isolation on the mental and physical health of the general population

Here, seeking to better understand on the effects of social isolation during the COVID-19 pandemic, the authors used a survey during April and May of 2020 of participants primarily in Long Island, NY to assess the physical and mental health of the general population. They found negative impacts to physical health and increases in depressive symptoms and feelings of loneliness across all groups. More significant increases in negative mental health symptoms were observed in younger age groups and amongst women.

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Antibacterial effectiveness of turmeric against gram-positive Staphylococcus epidermidis

Cox et al. | Jan 10, 2022

Antibacterial effectiveness of turmeric against gram-positive <i>Staphylococcus epidermidis</i>

Infections caused by antibiotic resistance are a leading issue faced by the medical field. The authors studied the antibacterial effectiveness of turmeric against gram-positive Staphylococcus epidermidis using antibiotic sensitivity disks. They infused blank antibiotic sensitivity disks with a 5% concentrated solution of turmeric and placed them on agar plates inoculated with bacteria. Overall, there was no measurable ZOI surrounding the turmeric disk so the measurements for all trials were 0 cm, suggesting that turmeric at a 5% concentration is not an effective antibacterial against S. epidermidis.

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Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors

Ashok et al. | Jun 24, 2022

Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors

With advancements in machine learning a large data scale, high throughput virtual screening has become a more attractive method for screening drug candidates. This study compared the accuracy of molecular descriptors from two cheminformatics Mordred and PaDEL, software libraries, in characterizing the chemo-structural composition of 53 compounds from the non-nucleoside reverse transcriptase inhibitors (NNRTI) class. The classification model built with the filtered set of descriptors from Mordred was superior to the model using PaDEL descriptors. This approach can accelerate the identification of hit compounds and improve the efficiency of the drug discovery pipeline.

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Contribution of environmental factors to genetic variation in the Pacific white-sided dolphin

Talwar et al. | Jan 23, 2024

Contribution of environmental factors to genetic variation in the Pacific white-sided dolphin
Image credit: Flavio

Here the authors sought to understand the effects of different variables that may be tied to pollution and climate change on genetic variation of Pacific white-sided dolphins, a species that is currently threatened by water pollution. Based on environmental data collected alongside a genetic distance matrix, they found that ocean currents had the most significant impact on the genetic diversity of Pacific white-sided dolphins along the Japanese coast.

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The Effect of Poverty on Mosquito-borne Illness Across the United States

Kar et al. | Feb 25, 2021

The Effect of Poverty on Mosquito-borne Illness Across the United States

Mosquito-borne diseases are a major issue across the world, and the objective for this project was to determine the characteristics that make some communities more susceptible to these diseases than others. The authors identified and studied characteristics that make communities susceptible to mosquito-borne diseases, including water in square miles, average temperature, population, population density, and poverty rates per county. They found that the population of a county is the best indicator of the prevalence of mosquito-borne diseases.

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