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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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Modulation of VEGF and TGF beta in 5-FU induced inflammation in MCF-7 using an herbal formulation

Vinay Nair et al. | Jun 03, 2022

Modulation of VEGF and TGF beta in 5-FU induced inflammation in MCF-7 using an herbal formulation

Acquired drug resistance is an increasing challenge in treating cancer with chemotherapy. One mechanism
behind this resistance is the increased inflammation that supports the progression and development of
cancer that arises because of the drug’s presence. Integrative oncology is the field that focuses on including natural products alongside traditional therapy to create a treatment that focuses on holistic patient well-being.
In this study, the authors demonstrate that the use of an herbal formulation, consisting of turmeric and green tea, alongside a traditional chemotherapeutic drug, 5-fluorouracil (FU) significantly decreases the level of cytokines produced in breast cancer cells when compared to the levels produced when exposed solely to the chemo drug. The authors conclude that this combination of treatment, based on the principle of integrative oncology, shows potential for reducing the resistance against treatment conferred through increased inflammation. Consequently, this suggests a prospective way forward in improving the efficacy of cancer treatment.

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Using NLP to ascertain changes in the fast-fashion industry based on UN sustainable development goals

Chadha et al. | Sep 11, 2023

Using NLP to ascertain changes in the fast-fashion industry based on UN sustainable development goals
Image credit: Prudence Earl

Here, the authors sought to evaluate the efforts of fast fashion clothing companies towards sustainability, specifically in regards to the United Nations Sustainable Development Goals. The authors used natural language processing to investigate the sustainability reports of fast fashion companies focusing on terms established by the UN. They found that the most consistently addressed areas were related to sustainable consumption/production, with a focus on health and well-being emerging during the recent pandemic.

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Changes for Development of Al2O3 Coated PVA (Polyvinyl Alcohol) Composite Nonwoven Separator For Improving Thermal and Electrochemical Properties

Kim et al. | Oct 16, 2019

Changes for Development of Al2O3 Coated PVA (Polyvinyl Alcohol) Composite Nonwoven Separator For Improving Thermal and Electrochemical Properties

Lithium-ion batteries, a breakthrough in chemistry that enabled the electronic revolution we live today have become an essential part of our day-to-day life. A phone battery running out after a heavy day of use with limited opportunities for recharging is a well-known and resented experience by almost everyone. How then can we make batteries more efficient? This paper proposes the use of a different type of separator, that improves the charging and discharging capacities of lithium ions compared to the classical separator. This and similar attempts to improve Lithium-ion battery function could facilitate the development of higher-performance batteries that work longer and withstand harsher use.

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Development and Implementation of Enzymatic and Volatile Compound-based Approaches for Instantaneous Detection of Pathogenic Staphylococcus aureus

Nori et al. | Feb 20, 2021

Development and Implementation of Enzymatic and Volatile Compound-based Approaches for Instantaneous Detection of Pathogenic <i>Staphylococcus aureus</i>

Staphylococcus aureus (S. aureus) has a mortality rate of up to 30% in developing countries. The purpose of this experiment was to determine if enzymatic and volatile compound-based approaches would perform more quickly in comparison to existing S. aureus diagnostic methods and to evaluate these novel methods on accuracy. Ultimately, this device provided results in less than 30 seconds, which is much quicker than existing methods that take anywhere from 10 minutes to 48 hours based on approach. Statistical analysis of accuracy provides preliminary confirmation that the device based on enzymatic and volatile compound-based approaches can be an accurate and time-efficient tool to detect pathogenic S. aureus.

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Development of Two New Efficient Means of Wastewater Treatment

Bao et al. | Feb 06, 2014

Development of Two New Efficient Means of Wastewater Treatment

The water we use must be treated and cleaned before we release it back into the environment. Here, the authors investigate two new techniques for purifying dissolved impurities from waste water. Their findings may give rise to more cheaper and more efficient water treatment and help keep the planet greener.

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