In this study, the authors determined whether tautomerization dynamics in protic and aprotic solvents displayed differences in reaction rates and in the proportion of the keto and enol tautomers present.
Read More...Deuterated solvent effects in the kinetics and thermodynamics of keto-enol tautomerization of ETFAA
In this study, the authors determined whether tautomerization dynamics in protic and aprotic solvents displayed differences in reaction rates and in the proportion of the keto and enol tautomers present.
Read More...Reactivity-informed design, synthesis, and Michael addition kinetics of C-ring andrographolide analogs
Here, based on the identification of androgapholide as a potential therapeutic treatment against cancer, Alzheimer's disease, diabetes, and multiple sclerosis, due to its ability to inhibit a signaling pathway in immune system function, the authors sought ways to optimize the natural product human systems by manipulating its chemical structure. Through the semisynthesis of a natural product along with computational studies, the authors developed an understanding of the kinetic mechanisms of andrographolide and semisynthetic analogs in the context of Michael additions.
Read More...Buttermilk and baking soda increase pancake fluffiness by liberating carbon dioxide
Here, seeking a better understanding of what determines the fluffiness of a pancake, the authors began by considering a chemical reaction that results in the production of carbon dioxide gas from recipe ingredients, specifically sodium bicarbonate or baking soda. The substitution of homemade buttermilk for milk and adding more baking soda was found to result in significantly fluffier pancakes.
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...Modular mimics of neuroactive alkaloids - design, synthesis, and cholinesterase inhibitory activity of rivastigmine analogs
Naturally occurring neuroactive alkaloids are often studied for their potential to treat Neurological diseases. This team of students study Rivastigmine, a potent cholinesterase inhibitor that is a synthetic analog of physostigmine, which comes from the Calabar bean plant Physostigma venenosum. By comparing the effects of optimized synthetic analogs to the naturally occurring alkaloid, they determine the most favorable analog for inhibition of acetylcholinesterase (AChE), the enzyme that breaks down the neurotransmitter acetylcholine (ACh) to terminate neuronal transmission and signaling between synapses.
Read More...A comparative study on the suitability of virtual labs for school chemistry experiments
Virtual labs have been gaining popularity over the last few years, especially during the worldwide lockdown due to the COVID-19 pandemic. In this study, the suitability of virtual labs for school chemistry experiments is addressed and their effectiveness is compared to traditional physical lab experiments by focusing on physical and human resources, convenience, cost, safety, and time involved as well as topic "matter".
Read More...Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors
With advancements in machine learning a large data scale, high throughput virtual screening has become a more attractive method for screening drug candidates. This study compared the accuracy of molecular descriptors from two cheminformatics Mordred and PaDEL, software libraries, in characterizing the chemo-structural composition of 53 compounds from the non-nucleoside reverse transcriptase inhibitors (NNRTI) class. The classification model built with the filtered set of descriptors from Mordred was superior to the model using PaDEL descriptors. This approach can accelerate the identification of hit compounds and improve the efficiency of the drug discovery pipeline.
Read More...Taft linear free-energy relationships in the biocatalytic hydrolysis of sterically hindered nitrophenyl ester substrates
This study applies Taft linear free-energy relationships to study kinetic trends in the enzymatic hydrolysis of sterically hindered substrates.
Read More...The effect of wild orange essential oil on ascorbic acid decay in freshly squeezed orange juice
The goal of this project was to see if the addition of wild orange essential oil to freshly squeezed orange juice would help to slow down the decay of ascorbic acid when exposed to various temperatures, allowing vital nutrients to be maintained and providing a natural alternative to the chemical additives in use in industry today. The authors hypothesized that the addition of wild orange essential oil to freshly squeezed orange juice would slow down the rate of oxidation when exposed to various temperatures, reducing ascorbic acid decay. On average, wild orange EO slowed down ascorbic acid decay in freshly squeezed orange juice by 15% at the three highest temperatures tested.
Read More...Prediction of molecular energy using Coulomb matrix and Graph Neural Network
With molecular energy being an integral element to the study of molecules and molecular interactions, computational methods to determine molecular energy are used for the preservation of time and resources. However, these computational methods have high demand for computer resources, limiting their widespread feasibility. The authors of this study employed machine learning to address this disadvantage, utilizing neural networks trained on different representations of molecules to predict molecular properties without the requirement of computationally-intensive processing. In their findings, the authors determined the Feedforward Neural Network, trained by two separate models, as capable of predicting molecular energy with limited prediction error.
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