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Quantitative NMR spectroscopy reveals solvent effects in the photochemical degradation of thymoquinone

Mandava et al. | Dec 16, 2023

Quantitative NMR spectroscopy reveals solvent effects in the photochemical degradation of thymoquinone

Thymoquinone is a compound of great therapeutic potential and scientific interest. However, its clinical administration and synthetic modifications are greatly limited by its instability in the presence of light. This study employed quantitative 1H nuclear magnetic resonance (NMR) spectroscopy to identify the effect of solvation on the degradation of thymoquinone under ultraviolet light (UV). It found that the rate of degradation is highly solvent dependent occurs maximally in chloroform.

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Application of gene therapy for reversing T-cell dysfunction in cancer

Hyun Lee et al. | Aug 25, 2022

Application of gene therapy for reversing T-cell dysfunction in cancer

Since cancer cells inhibit T-cell activity, the authors investigated a method to reverse T-cell disfunction with gene therapy, so that the T-cells would become effective once again in fighting cancer cells. They used the inhibition of proprotein convertases (PCSK1) in T cells and programmed death-ligand 1 (CD274) in cancer cells. They observed the recovery of IL-2 expression in Jurkat cells, with increased recovery noted in a co-culture sample. This study suggests a novel strategy to reactivate T cells.

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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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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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Starts and Stops of Rhythmic and Discrete Movements: Modulation in the Excitability of the Corticomotor Tract During Transition to a Different Type of Movement

Lim et al. | Aug 27, 2018

Starts and Stops of Rhythmic and Discrete Movements: Modulation in the Excitability of the Corticomotor Tract During Transition to a Different Type of Movement

Control of voluntary and involuntary movements is one of the most important aspects of human neurological function, but the mechanisms of motor control are not completely understood. In this study, the authors use transcranial magnetic stimulation (TMS) to stimulate a portion of the motor cortex while subjects performed either discrete (e.g. throwing) or rhythmic (e.g. walking) movements. By recording electrical activity in the muscles during this process, the authors showed that motor evoked potentials (MEPs) measured in the muscles during TMS stimulation are larger in amplitude for discrete movements than for rhythmic movements. Interestingly, they also found that MEPs during transitions between rhythmic and discrete movements were nearly identical and larger in amplitude than those recorded during either rhythmic or discrete movements. This research provides important insights into the mechanisms of neurological control of movement and will serve as the foundation for future studies to learn more about temporal variability in neural activity during different movement types.

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