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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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In silico modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Suresh et al. | Jan 10, 2022

<i>In silico</i> modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Here, through protein-ligand docking, the authors investigated the effect of the interaction of emodin with serine/threonine kinases, a subclass of kinases that is overexpressed in many cancers, which is implicated in phosphorylation cascades. Through molecular dynamics theyfound that emodin forms favorable interactions with chitosan and chitosan PEG (polyethylene glycol) copolymers, which could aid in loading drugs into nanoparticles (NPs) for targeted delivery to cancerous tissue. Both polymers demonstrated reasonable entrapment efficiencies, which encourages experimental exploration of emodin through targeted drug delivery vehicles and their anticancer activity.

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Characterization of a UPEC DegS Mutant in vitro and in vivo

Bradley et al. | Mar 16, 2015

Characterization of a UPEC <em>DegS</em> Mutant <em>in vitro</em> and <em>in vivo</em>

DegS is an integral inner membrane protein in E. coli that helps break down misfolded proteins. When it is mutated, there is a large increase in the production of outer membrane vesicles (OMVs), which are thought to play a role in pathogenesis. This study used mutant strains of uropathogenic E. coli (UPEC) to characterize the role of DegS and OMVs on UPEC virulence.

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Bacteriophage TLS sensitizes Escherichia coli to antibiotics

Emann et al. | Mar 04, 2026

Bacteriophage TLS sensitizes <i>Escherichia coli</i> to antibiotics

Antibiotic resistance is a growing global health threat, and one strategy to combat it is using bacteriophages to enhance the effectiveness of existing antibiotics. This study tested whether targeting the TolC protein in E. coli with the TLS bacteriophage would increase bacterial sensitivity to antibiotics.

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Development of selective RAC1/KLRN inhibitors

Kubrat Neczaj-Hruzewicz et al. | Nov 04, 2024

Development of selective RAC1/KLRN inhibitors

Kalirin is a guanine nucleotide exchange factor (GEF) for the GTPase RAC1, linked to schizophrenia and Alzheimer’s Disease. It plays a crucial role in synaptic plasticity by regulating dendritic spine formation and actin cytoskeleton remodeling, which are essential for creating new synapses. Authors developed two novel compounds targeting kalirin, confirming that predictive modeling can indicate biological activity.

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