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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.

Anticholinergics are used in treating asthma, a chronic inflammation of the airways. These drugs block human M1 and M2 muscarinic acetylcholine receptors, inhibiting bronchoconstriction. However, studies have reported complications of anticholinergic usage, such as exacerbated eosinophil production and worsened urinary retention. Modification of known anticholinergics using bioisosteric replacements to increase efficacy could potentially minimize these complications. The present study focuses on identifying viable analogs of anticholinergics to improve binding energy to the receptors compared to current treatment options. Glycopyrrolate (G), ipratropium (IB), and tiotropium bromide (TB) were chosen as parent drugs of interest, due to the presence of common functional groups within the molecules, specifically esters and alcohols. Docking score analysis via AutoDock Vina was used to evaluate the binding energy between drug analogs and the muscarinic acetylcholine receptors. The final results suggest that G-A3, IB-A3, and TB-A1 are the most viable analogs, as binding energy was improved when compared to the parent drug. G-A4, IB-A4, IB-A5, TB-A3, and TB-A4 are also potential candidates, although there were slight regressions in binding energy to both muscarinic receptors for these analogs. By researching the effects of bioisosteric replacements of current anticholinergics, it is evident that there is a potential to provide asthmatics with more effective treatment options.