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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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Using economic indicators to create an empirical model of inflation

Kasera et al. | Dec 01, 2022

Using economic indicators to create an empirical model of inflation

Here, seeking to understand the correlation of 50 of the most important economic indicators with inflation, the authors used a rolling linear regression to identify indicators with the most significant correlation with the Month over Month Consumer Price Index Seasonally Adjusted (CPI). Ultimately the concluded that the average gasoline price, U.S. import price index, and 5-year market expected inflation had the most significant correlation with the CPI.

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Nintendo Da Vinci: A Novel Control System to Improve Performance in Robotic-Assisted Surgery

Al-Akash et al. | Oct 26, 2019

Nintendo Da Vinci: A Novel Control System to Improve Performance in Robotic-Assisted Surgery

Complications of robotic-assisted surgery are on the rise, partly due to surgeons not receiving proper training. Al-Akash and Al-Akash hypothesized Nintendo JoyCon controls would improve surgical performance compared to the FDA-approved Da Vinci Surgical System with two user groups (doctor and gamer). Their results show that implementing a Nintendo JoyCon control system is associated with improved surgical performance and learning rate compared to the Da Vinci Surgical System.

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A novel filtration model for microplastics using natural oils and its application to the environment

Park et al. | Jun 27, 2022

A novel filtration model for microplastics using natural oils and its application to the environment

Recognizing the need for a method to filter microplastics from polluted water the authors sought to use nonpolar solvents, palm oil and palm kernel oil, to filter microplastics out of model seawater. By relying on the separation of polar and nonpolar solvents followed by freezing the nonpolar solvent, they reported that microplastics could be extracted with percentages ranging from 96.2% to 94.2%. They also provided an estimation to use this method as part of container ships to clean the Pacific Ocean of microplastics.

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Combined Progestin-Estrogenic Contraceptive Pills May Promote Growth in Crop-Plants

Saha et al. | Feb 21, 2020

Combined Progestin-Estrogenic Contraceptive Pills May Promote Growth in Crop-Plants

Ethinyl estradiol and progestin norgestrel are commonly present in contraceptive tablets and it is unknown how they affect the environment. In this study, the authors investigate the role that ethinyl estradiol and progestin norgestrel have on the growth of flowering plants. The percentage germination, embryonic and adventitious tissue proliferation, root length, and shoot length were measured in V. radiata and T. aestivum treated with each compound and results demonstrate that ethinyl estradiol and progestin norgestrel can induce growth in both plants at certain concentrations. These findings have important implications as societal use of chemicals increases and more make their way into the environment.

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Measuring Exoplanetary Radii Using Transit Photometry

Tang et al. | May 07, 2019

Measuring Exoplanetary Radii Using Transit Photometry

Studying exoplanets, or planets that orbit a star other than the Sun, is critical to a greater understanding the formation of planets and how Earth's solar system differs from others. In this study the authors analyze the transit light curves of three hot Jupiter exoplanets to ultimately determine if and how these planets have changed since their discovery.

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Is Cloud Cover One of the Effects of Climate Change?

Crair et al. | Mar 27, 2014

Is Cloud Cover One of the Effects of Climate Change?

Climate change is one of the most controversial challenges humans face. Here the authors investigate the dual role of clouds - to reflect incoming light away from the Earth and to reflect heat energy back toward the Earth's surface. They find that the amount of incident light energy and surface temperature decreases as the sky becomes cloudier. These results will inform longer-term studies that may compare against the amount of energy clouds reflect back toward the Earth.

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A new therapy against MDR bacteria by in silico virtual screening of Pseudomonas aeruginosa LpxC inhibitors

Liu et al. | Apr 27, 2022

A new therapy against MDR bacteria by <em>in silico</em> virtual screening of <em>Pseudomonas aeruginosa</em> LpxC inhibitors

Here, seeking to address the growing threat of multidrug-resistant bacteria (MDR). the authors used in silico virtual screening to target MDR Pseudomonas aeruginosa. They considered a key protein in its biosynthesis and virtually screened 20,000 candidates and 30 derivatives of brequinar. In the end, they identified a possible candidate with the highest degree of potential to inhibit the pathogen's lipid A synthesis.

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