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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 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.

The study discusses the relationship between bacterial species and the human gut microbiome, emphasizing the role of quorum sensing molecules in bacterial communication and its implications for health. Authors investigated the impact of bacterial supernatants from Escherichia coli (E. coli) on the growth of new E. coli and Enterobacter aerogenes (E. aerogenes) cultures.

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.

A common form of Acne is caused by a species of bacterium called Cutibacterium acnes. By using a predictive algorithm and structural analysis, the authors identified 5 small molecules with high affinity to growth factors in Catibacterium acnes. This has potential implications for supplemental skincare products.

The purpose of our study was to determine if direct administration of CXCL1/KC to cardiomyocytes causes negative changes to cell density or proliferation. This molecule has been shown to reduce inflammation in certain instances. Homocysteine models the direct effect of an inflammatory agent on cardiomyocytes. Our question was whether these molecules directly impact cell density through an interaction with the cell proliferation process. We hypothesized that cells treated with CXCL1/KC would maintain the same cell density as untreated cells. In contrast, cells treated with Homocysteine or both Homocysteine and CXCL1/KC, were expected to have a higher cell density that than that of untreated cells.

Heating of DNA-containing solutions is a part of many experiment protocols, but it can also cause damage and degradation of the DNA molecules, potentially leading to error in the experimental results. The authors of this paper investigate whether the presence of certain cations during heating can stabilize the DNA polymer and aid the preservation of the molecule.

Cuisine with hot chili peppers can be tasty, but sometimes painful to consume because of the burning sensations caused by the capsaicin molecule. The authors wanted to find the palate reliever that decreases the burning sensation of capsaicin the most by testing water, soft drink, olive oil, milk, and ice-cream as possible candidates. The authors hypothesized that olive oil would be the best palate reliever as it is non-polar like the capsaicin molecule. The authors surveyed 12 panelists with low, medium, and high spice tolerances and found that across all levels of spice tolerance, milk and ice-cream were the best palate relievers and soft drink the worst.

Optical reporters like tetrazolium dyes, exemplified by 5-diphenyl tetrazolium bromide (MTT), are effective tools for quantifying cellular responses under experimental conditions. These dyes assess cell viability by producing brightly-colored formazan dyes when reduced inside active cells. However, certain small molecules, including reducing agents like ascorbic acid, cysteine, and glutathione (GSH), can interfere with MTT assays, potentially compromising accuracy.

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.