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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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Carbonated liquids and carbonation level

Irina et al. | Jan 21, 2024

Carbonated liquids and carbonation level

In our work we followed the formation of gas bubbles on the surface of the vessel walls in different carbonated liquids, over different time intervals, at different temperatures and in vessels made of different materials. Our results made it possible to identify patterns affecting the process of formation and disappearance of carbon dioxide bubbles.

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Kinetic Monitoring and Fourier-Transform Infrared (FTIR) Spectroscopy of the Green Oxidation of (-)-Menthol to (-)-Menthone

Surapaneni et al. | Aug 06, 2020

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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Modeling the heart’s reaction to narrow blood vessels

Athulathmudali et al. | May 22, 2023

Modeling the heart’s reaction to narrow blood vessels

Cardiovascular diseases are the largest cause of death globally, making it a critical area of focus. The circulatory system is required to make the heart function. One component of this system is blood vessels, which is the focus of our study. Our work aims to demonstrate the numeric relationship between a blood vessel's diameter and the number of pumps needed to transport blood.

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Interleukin family (IL-2 and IL-1β) as predictive biomarkers in Indian cancer patients: A proof of concept study

Parthasarathy et al. | Apr 03, 2023

Interleukin family (IL-2 and IL-1β) as predictive biomarkers in Indian cancer patients: A proof of concept study
Image credit: National Cancer Institute

Here, recognizing that the immune response to cancer results in biomarkers that can be used to assess the immune status of cancer patients, the authors investigated the concentrations of key cytokines (TH1 and TH2 cytokines) in healthy controls and cancer patients. They identified significant changes in resting and activated cytokine profiles, suggesting that data of biomarkers such as these could serve as a starting point for further treatment with regard to a patient's specific immune profile.

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The impacts of different Al(NO3)3 concentrations on the mitotic index of Allium sativum

Jimenez Pol et al. | Jul 10, 2023

The impacts of different Al(NO<sub>3</sub>)<sub>3</sub> concentrations on the mitotic index of <i>Allium sativum</i>
Image credit: Kylie Paz

Recognizing the increasing threat of acid deposition inn soil through the reaction of NOx and SO2 pollutants with water in Spain, the authors investigates the effects of Al(NO3)3 concentrations on the health of Allium sativum. By tracking its mitotic index, they found a negative exponential correlation between Al(NO3)3 concentrations and the mitotic index of A. sativum.

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The Non-Thermal Effect of UV-B Irradiation on Onion Growth

Nashnoush et al. | Jun 09, 2020

The Non-Thermal Effect of UV-B Irradiation on Onion Growth

UV-B radiation due to the depletion of ozone threatens plant life, potentially damaging ecosystems and dismantling food webs. Here, the impact of UV-B radiation on the physiology and morphology of Allum cepa, the common onion, was assessed. Mitosis vitality decreased, suggesting UV-B damage can influence the plant’s physiology.

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