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Computational development of aryl sulfone compounds as potential NNRTIs

Zhang et al. | Oct 12, 2022

Computational development of aryl sulfone compounds as potential NNRTIs

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

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Societal awareness regarding viral Hepatitis in developed and developing countries

Srivastava et al. | Oct 03, 2022

Societal awareness regarding viral Hepatitis in developed and developing countries

Many cases of viral hepatitis are easily preventable if caught early; however, a lack of public awareness regarding often leads to diagnoses near the final stages of disease when it is most lethal. Thus, we wanted to understand to what extent an individual's sex, age, education and country of residence (India or Singapore) impacts disease identification. We sent out a survey and quiz to residents in India (n = 239) and Singapore (n = 130) with questions that test their knowledge and awareness of the disease. We hypothesized that older and more educated individuals would score higher because they are more experienced, but that the Indian population will not be as knowledgeable as the Singaporean population because they do not have as many resources, such as socioeconomic access to schools and accessibility to healthcare, available to them. Additionally, we predicted that there would not be any notable differences between make and females. The results revealed that the accuracy for all groups we looked at was primarily below 50%, demonstrating a severe knowledge gap. Therefore, we concluded that if more medical professionals discussed viral hepatitis during hospital visits and in schools, patients can avoid the end stages of the disease in notable cases.

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Using machine learning to develop a global coral bleaching predictor

Madireddy et al. | Feb 21, 2023

Using machine learning to develop a global coral bleaching predictor
Image credit: Madireddy, Bosch, and McCalla

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.

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Molecular Alterations in a High-Fat Mouse Model Before the Onset of Diet–Induced Nonalcoholic Fatty Liver Disease

Lee et al. | Sep 20, 2016

Molecular Alterations in a High-Fat Mouse Model Before the Onset of Diet–Induced Nonalcoholic Fatty Liver Disease

Nonalcoholic fatty liver disease (NAFLD) is one of the most prevalent chronic liver diseases worldwide, but there are few studied warning signs for early detection of the disease. Here, researchers study alterations that occur in a mouse model of NAFLD, which indicate the onset of NAFLD sooner. Earlier detection of diseases can lead to better prevention and treatment.

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Comparative analysis of CO2 emissions of electric ride-hailing vehicles over conventional gasoline personal vehicles

Raman et al. | Jan 12, 2024

Comparative analysis of CO<sub>2</sub> emissions of electric ride-hailing vehicles over conventional gasoline personal vehicles
Image credit: Paul Hanaoka

While some believe that ride-hailing services offer reduced CO2 emissions compared to individual driving, studies have found that driving without passengers on ride-hailing trips or "deadheading" prevents this. Here, with a mathematical model, the authors investigated if the use of electric vehicles as ride-hailing vehicles could offer reduced CO2 emissions. They found that the improved vehicle efficiency and cleaner generation could in fact lower emissions compared to the use of personal gas vehicles.

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