
In this study, the impact of fluorination of heterocyclic drug Allopurinol on its stability and other chemical properties is investigated.
Read More...A computational quantum chemical study of fluorinated Allopurinol
In this study, the impact of fluorination of heterocyclic drug Allopurinol on its stability and other chemical properties is investigated.
Read More...Quantitative definition of chemical synthetic pathway complexity of organic compounds
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.
Read More...Defying chemical tagging: inhomogeneities in the wide binary system HIP 34407/HIP 34426
This assessed the hypothesis that stars in wide binary systems are chemically homogeneous because of their shared origin. Abundances of the HIP 34407/HIP 34426 binary were obtained by analyzing high-resolution spectra of the system. Discrepancies found in the system’s elemental abundances might be an indicator of the presence of rocky planets around this star. Thus, the differences found in chemical composition might demonstrate limitations in the assumptions of chemical tagging.
Read More...Hybrid Quantum-Classical Generative Adversarial Network for synthesizing chemically feasible molecules
Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.
Read More...Evaluation of Microplastics in Japanese Fish Using Visual and Chemical Dissections
Does the overuse of plastic in Japan poses an ecological risk to marine species and their consumers? Using visual and chemical dissection, all fish in this study were found to have microplastics present in their gastrointestinal tract, including two species that are typically eaten whole in Japan. Overall, these results are concerning as previous studies have found that microplastics can carry persistent organic pollutants. It is presumed that the increasing consumption of microplastics will have negative implications on organ systems such as the liver, gut, and hormones.
Read More...Examination of the underlying chemical physics of the Mpemba effect in water and other liquids
Counterintuitive in nature, the Mpemba effect asserts that hot liquid freezes faster than cold liquid. While noted throughout history by scientific minds like Aristotle, the phenomenon remains in contention with varying hypotheses for the effect proposed alongside the effect’s rise in popularity. Contributing to the research efforts surrounding the Mpemba effect, the authors in this article explore the effect in different liquids ranging in physical properties and intermolecular forces to determine potential parameters attributable to producing the Mpemba effect.
Read More...Determining the Effect of Chemical and Physical Pretreatments on the Yield and Energy Output of Cellulosic Ethanol from Panicum Virgatum
Fossil fuels are a limited resource; thus, it is important to explore new sources of energy. The authors examine the ability of switchgrass to produce ethanol and test the effects of pretreatment and grinding on ethanol yield.
Read More...A chemical and overwintering honey bee apiary field study comparing new and expired amitraz miticide
In this study, the authors test the longevity of a anti-mite compound, amitraz, in commercially-sold strips and the age-dependent efficacy of these strips in preventing honey bee colony collapse by ectoparasitic mite Varroa destructor.
Read More...Using the COmplex PAthway SImulator, Stage Analysis, and Chemical Kinetics to Develop a Novel Solution to Lower Tau Concentrations in Alzheimer’s Disease
In this study, the authors ask whether a Tau immunotherapy treatment, Hsp70 protein treatment, or dual treatment approach of both the Tau imunotherapy treatment and Hsp70 protein treatment leads to a greater reduction in Tau protein concentration in Alzheimer's disease. Overall, they conclude that the effectiveness of the treatment ultimately relies on the stage of Alzheimer’s.
Read More...Kinetic Monitoring and Fourier-Transform Infrared (FTIR) Spectroscopy of the Green Oxidation of (-)-Menthol to (-)-Menthone
In an effort to reduce the production of hazardous substances, green chemistry aims to make chemical processes more sustainable. One way to do so is changing solvents in chemical reactions. Here, authors assessed different “green” solvents on the oxidation of (-)-menthol to (-)-menthone using Fourier-transform infrared (FTIR) spectroscopy, optimizing the solvent system for this reaction.
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