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.
In organic synthesis, protecting groups are derivatives of reactive functionalities that play a key role in ensuring chemoselectivity of chemical transformations. To protect alcohols and amines, acid-labile tert-butyloxycarbonyl protecting groups are often employed but are avoided when the substrate is acid-sensitive. Thus, orthogonal base-labile protecting groups have been in demand to enable selective deprotection and to preserve the reactivity of acid-sensitive substrates. To meet this demand, we present 4-nitrophenyl carbonates and carbamates as orthogonal base-labile protecting group strategies.
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.
In this work, based on centuries of history where spices have been used and thought to have antimicrobial properties that prolong the shelf life of food, the authors investigated if several spices used in Indian cooking could delay the spoilage of cooked white rice. Based on changed in appearance and smell, as well as growth on agar plates, they found that cinnamon was the most effective in delaying spoilage, followed by cumin, pepper, garlic, and ginger. Their findings suggest the ability to use spices rather than chemical food preservatives to prolong the shelf life of foods.
Here the authors investigated the role of agricultural fertilizers as potential contributors to greenhouse gas emissions. In contrast to the typical investigations that consider microbiological processes, the authors considered purely chemical processes. Based on their results they found that as much as 20.41% of all CO2 emission from land-based activities could be a result of mineral nitrogen fertilizers.
Here, the authors aimed to apply home soil testing to identify the cause of the growth differences between two lemon trees. They hypothesized that differences in physical and chemical soil characteristics were influencing differences in soil productivity and plant growth. Overall, the study demonstrated the effectiveness of home soil testing to characterize soils and help homeowners solve common gardening problems.
Understanding how bacteria respond to other bacteria could facilitate their ability to initiate and maintain their infectiousness. The phenomenon by which bacteria signal to each other via chemical signals is called quorum sensing, which could be targeted to deter bacterial infection in some cases if better understood. In this article, the authors study how a bacterium called V. fischeri uses quorum sensing to change bioluminescence, an easy readout that facilitates studying quorum sensing in this strain.
The use of salt to melt ice is a common and important practice to keep roadways safe during winter months. However, various subtypes of salt differ in their chemical and physical properties, as well as their environmental impact. In this study, the authors measure the effectiveness of different salts at disrupting ice structures and identify calcium chloride as the most effective.
Coral bleaching is a fatal process that reduces coral diversity, leads to habitat loss for marine organisms, and is a symptom of climate change. This process occurs when corals expel their symbiotic dinoflagellates, algae that photosynthesize within coral tissue providing corals with glucose. Restoration efforts have attempted to repair damaged reefs; however, there are over 360,000 square miles of coral reefs worldwide, making it challenging to target conservation efforts. Thus, predicting the likelihood of bleaching in a certain region would make it easier to allocate resources for conservation efforts. We developed a machine learning model to predict global locations at risk for coral bleaching. Data obtained from the Biological and Chemical Oceanography Data Management Office consisted of various coral bleaching events and the parameters under which the bleaching occurred. Sea surface temperature, sea surface temperature anomalies, longitude, latitude, and coral depth below the surface were the features found to be most correlated to coral bleaching. Thirty-nine machine learning models were tested to determine which one most accurately used the parameters of interest to predict the percentage of corals that would be bleached. A random forest regressor model with an R-squared value of 0.25 and a root mean squared error value of 7.91 was determined to be the best model for predicting coral bleaching. In the end, the random model had a 96% accuracy in predicting the percentage of corals that would be bleached. This prediction system can make it easier for researchers and conservationists to identify coral bleaching hotspots and properly allocate resources to prevent or mitigate bleaching events.
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.
