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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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A novel encoding technique to improve non-weather-based models for solar photovoltaic forecasting

Ahmed et al. | Jun 09, 2023

A novel encoding technique to improve non-weather-based models for solar photovoltaic forecasting

Several studies have applied different machine learning (ML) techniques to the area of forecasting solar photovoltaic power production. Most of these studies use weather data as inputs to predict power production; however, there are numerous practical issues with the procurement of this data. This study proposes models that do not use weather data as inputs, but rather use past power production data as a more practical substitute to weather-based models. Our proposed models demonstrate a better, cheaper, and more reliable alternatives to current weather models.

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High school students show some reluctance to COVID-19 guidelines

Basit Abid et al. | Jun 25, 2024

High school students show some reluctance to COVID-19 guidelines
Image credit: The authors

COVID-19 has officially been downgraded from the status of a global health emergency, but have COVID-19 safety practices become a new way of life for students? The authors collected survey data on COVID-19-related knowledge and behaviors of high-school students in Punjab, Pakistan and Santa Clara County, California, USA, so see where high-schoolers stand on pandemic safety today.

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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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