Browse Articles

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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Computational development of aryl sulfone compounds as potential NNRTIs

Zhang et al. | Oct 12, 2022

Computational development of aryl sulfone compounds as potential NNRTIs

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

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Synthesis of a novel CCR1 antagonist for treatment of glioblastoma

Jan et al. | May 05, 2021

Synthesis of a novel CCR1 antagonist for treatment of glioblastoma

Glioblastoma is a brain cancer caused by the presence of a fast-growing, malignant tumor in the brain. As of now, this cancer is universally lethal due to lack of efficacious treatment options. C-C chemokine receptor 1 (CCR1) is a G-protein coupled receptor that controls chemotaxis, the movement of cells in response to chemical stimuli. This research aims to synthesize potential CCR1 antagonists by coupling carboxylic acids with a triazole core. We synthesized these compounds using a simple carboxylic acid coupling and confirmed the identity of the final compounds using nuclear magnetic resonance (NMR) spectroscopy.

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Utilizing sorbitol to improve properties of cellulose-based biodegradable hydrogels

Adler et al. | Jan 06, 2025

Utilizing sorbitol to improve properties of cellulose-based biodegradable hydrogels

Hydrogels are commonly used in medicine, pharmaceuticals, and agriculture. Hydrogels absorb water by swelling and re-release this water by diffusion. This study sought to synthesize a biodegradable, cellulose-based hydrogel that is more effective at absorbing and re-releasing water than those produced by current methods. We tested the compressive strength of both the dry and swollen gels and the tensile strength of the swollen gels to elucidate the gel structure.

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