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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.

Irrespective of the final application of a molecule, synthetic accessibility is the rate-determining step in discovering and developing novel entities. However, synthetic complexity is challenging to quantify as a single metric, since it is a composite of several measurable metrics, some of which include cost, safety, and availability. Moreover, defining a single synthetic accessibility metric for both natural products and non-natural products poses yet another challenge given the structural distinctions between these two classes of compounds. Here, we propose a model for synthetic accessibility of all chemical compounds, inspired by the Central Limit Theorem, and devise a novel synthetic accessibility metric assessing the overall feasibility of making chemical compounds that has been fitted to a Gaussian distribution.

In the age of global warming, these authors studied which of the four major greenhouse gases (water vapor, carbon dioxide, and nitrous oxide) change the most with increased temperature.

Quantum computers can perform computational tasks beyond the capability of classical computers, such as simulating quantum systems in materials science and chemistry. Quantum teleportation is the transfer of quantum information across distances, relying on entangled states generated by quantum computing. We sought to mitigate the error of quantum teleportation which was simulated on IBM cloud quantum computers.

In this article the authors look at the ability of spices to reduce microbial load on a cutting surface by comparing growth of bacteria cultured before and after cleaning with various spice mixtures.

While resources on the safety of household cleaning products are plentiful, measures of efficacy of these cleaning chemicals against bacteria and viruses remain without standardization in the consumer market. The COVID pandemic has exasperated this knowledge gap, stoking the growth of misinformation and misuse surrounding household cleaning chemicals. Arriving at a time dire for sanitization standardization, the authors of this paper have created a quantifying framework for consumers by comparing a wide range of household cleaning products in their efficacy against bacteria generated by a safe and easily replicable yogurt model.

In the aerospace industry, various surface processing or coatings are widely used. However, no detailed research on the aerospace fastener tensile and double shear strength variation due to surface processing has been conducted. Thus, the purpose of this study was to systematically evaluate the effect of surface processing on the standard aerospace fastener's tensile and shear properties.

Here, the authors sought to identify a method to optimize the lift generated by an airfoil based solely on its shape. By beginning with a Bernoullian model to predict an optimized wing shape, the authors then tested their model against other possible shapes by constructing them from Styrofoam and testing them in a small wind tunnel. Contrary to their hypothesis, they found their expected optimal airfoil shape did not result in the greatest lift generation. They attributed this to a variety of confounding variables and concluded that their results pointed to a correlation between airfoil shape and lift generation.

Sequence accessibility is an important factor affecting gene expression. Sequence accessibility or openness impacts the likelihood that a gene is transcribed and translated into a protein and performs functions and manifests traits. There are many potential factors that affect the accessibility of a gene. In this study, our hypothesis was that the content of nucleotides in a genetic sequence predicts its accessibility. Using a machine learning linear regression model, we studied the relationship between nucleotide content and accessibility.

The Wnt signaling pathway, known to coordinate important aspects of cellular homeostasis ranging from differentiation, proliferation, migration, and much more, is dysregulated in many human diseases. This study demonstrates that aminomethylphosphonic acid, which is the main metabolite found in the common herbicide Glyphosate, is toxic to planaria and capable of binding to canonical Wnt proteins.