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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.

In this study, the authors use high-throughput virtual screening to design and evaluate a set of non-nucleoside reverse transcriptase inhibitors for binding affinity to the protein reverse transcriptase. These studies have important applications toward HIV therapies.

The authors employ computational protein design to identify a mini-protein with the potential to enhance binding of the tight junction protein, claudin-5, at the blood-blood barrier with therapeutic potential for neurodegenerative diseases.

Heavy metal contamination from transportation can damage soil and vegetation by increasing oxidative stress, disrupting enzymes, and impairing photosynthesis. This study investigated whether chondroitin sulfate (CS) could reduce the harmful effects of contaminated roadside soil on plant growth by binding with metal ions.

Here the authors investigated how the "forever chemical" perfluorooctanoic acid binds to bovine serum albumin (BSA) using computational software to simulate its potential impact on essential human plasma proteins. They identify a possible, high-energy binding configuration that could persistently impair protein functions, underscoring the critical need for further research into the long-term health risks of per- and poly-fluoroalkyl substances exposure.

This study explores the interaction between precocene II and trichocethecene 3-O-acetyltransferase using molecular docking simulations. Computational analysis identified several potential binding sites on the enzyme surface and predicted favorable ligand-protein interactions involving key residues. These findings provide insight into how precocene II may interact with this enzyme and demonstrate the use of computational approaches to explore potential antifungal mechanisms.

In this study, the authors design a series of new biaryl small molecules to target and block the binding pocket of the enzyme dihydropteroate synthase, which is important for prokaryotic biosynthesis of folic acid and could serve as better antimicrobial compounds.

In this study, the authors utilize an infrared camera to visualize and investigate the exothermic reaction of polyurethane foam, which has many everyday uses including automotive seats, bedding, and insulation.

Understanding the techniques used to improve the adhesion strength of the epoxy resin is important especially for consumer applications such as repairing car parts, bonding aluminum sheeting, and repairing furniture or applications within the aviation or civil industry. Selleys Araldite epoxy makes specific strength claims emphasizing that the load or weight that can be supported by the adhesive is 72 kg/cm². Nguyen and Clarke aimed to test the strength claims of Selley’s Araldite Epoxy by gluing two steel adhesion surfaces: a steel tube and bracket. Results showed that there is a lack of consideration by Selleys for adhesion loss mechanisms and environmental factors when accounting for consumer use of the product leading to disputable claims.

In this study, the authors looked at a proto-oncogene, KRAS, and searched for molecules that are predicted to be able to bind to the inactive form of KRAS. They found that a modified version of Irbesartan, a derivative of benzimidazole, showed the best binding to inactive KRAS.