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Strain-selective in vitro and in silico structure activity relationship (SAR) of N-acyl β-lactam broad spectrum antibiotics

Poosarla et al. | Oct 19, 2021

Strain-selective <i>in vitro</i> and <i>in silico</i> structure activity relationship (SAR) of N-acyl β-lactam broad spectrum antibiotics

In this study, the authors investigate the antibacterial efficacy of penicillin G and its analogs amoxicillin, carbenicillin, piperacillin, cloxacillin, and ampicillin, against four species of bacteria. Results showed that all six penicillin-type antibiotics inhibit Staphylococcus epidermidis, Escherichia coli, and Neisseria sicca with varying degrees of efficacy but exhibited no inhibition against Bacillus cereus. Penicillin G had the greatest broad-spectrum antibacterial activity with a high radius of inhibition against S. epidermidis, E. coli, and N. sicca.

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Efficient synthesis of superabsorbent beads using photopolymerization with a low-cost method

Wang et al. | Jun 09, 2023

Efficient synthesis of superabsorbent beads using photopolymerization with a low-cost method

Superabsorbent beads are remarkable, used throughout our daily lives for various practical applications. These beads, as suggested by their name, possess a unique ability to absorb and retain large quantities of liquids. This characteristic of absorbency makes them essential throughout the medical field, agriculture, and other critical industries as well as in everyday products. To create these beads, the process of photopolymerization is fast growing in favor with distinct advantages of cost efficiency, speed, energy efficiency, and mindfulness towards the environment. In this article, researchers explore the pairing of cheap monomers with accessible equipment for creation of superabsorbent beads via the photopolymerization process. This research substantially demonstrates the successful application of photopolymerization in producing highly absorbent beads in a low-cost context, thereby expanding the accessibility of this process for creating superabsorbent beads in both research and practical applications.

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Prediction of molecular energy using Coulomb matrix and Graph Neural Network

Hazra et al. | Feb 01, 2022

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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Utilizing a Wastewater-Based Medium for Engineered Saccharomyces cerevisiae for the Biological Production of Fatty Alcohols and Carboxylic Acids to Replace Petrochemicals

Ramesh et al. | Oct 02, 2019

Utilizing a Wastewater-Based Medium for Engineered <em>Saccharomyces cerevisiae</em> for the Biological Production of Fatty Alcohols and Carboxylic Acids to Replace Petrochemicals

Saccharomyces cerevisiae yeast is used to produce bioethanol, an alternative to fossil fuels. In this study, authors take advantage of this well studied yeast by genetically engineering them to increase fatty acid biosynthesis and culturing in a cost-effective wastewater based medium; potentially providing a sustainable alternative to petrochemicals.

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Estimation of cytokines in PHA-activated mononuclear cells isolated from human peripheral and cord blood

Subbiah et al. | Mar 09, 2022

Estimation of cytokines in PHA-activated mononuclear cells isolated from human peripheral and cord blood

In this study, the authors investigated the time-dependent cytokine secretion ability of phyto-hemagglutinin (PHA)-activated T cells derived from human peripheral (PB) and cord blood (CB). They hypothesized that the anti-inflammatory cytokine, IL-10, and pro-inflammatory cytokine, TNFα, levels would be higher in PHA-activated T cells obtained from PB as compared to the levels obtained from CB and would decrease over time. Upon PHA-activation, the IL-10 levels were relatively high while the TNFα levels decreased, making these findings applicable in therapeutic treatments e.g., rheumatoid arthritis, psoriasis, and organ transplantation.

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Expressional correlations between SERPINA6 and pancreatic ductal adenocarcinoma-linked genes

Selver et al. | Oct 06, 2021

Expressional correlations between <em>SERPINA6</em> and pancreatic ductal adenocarcinoma-linked genes

Pancreatic ductal adenocarcinoma (PDAC) is the most common form of pancreatic cancer, with early diagnosis and treatment challenges. When any of the genes KRAS, SMAD4, TP53, and BRCA2 are heavily mutated, they correlate with PDAC progression. Cellular stress, partly regulated by the gene SERPINA6, also correlates with PDAC progression. When SERPINA6 is highly expressed, corticosteroid-binding globulin inhibits the effect of the stress hormone cortisol. In this study, the authors explored whether there is an inverse correlation between the expression of SERPINA6 and PDAC-linked genes.

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Determination of Optimal Relevant Joint Angles for Vertical Jump Height Across Teenagers with Differing Amounts of Jumping Experience

Bahng et al. | May 09, 2021

Determination of Optimal Relevant Joint Angles for Vertical Jump Height Across Teenagers with Differing Amounts of Jumping Experience

Reaching one’s maximum jump height requires optimizing one’s jump techniques. In order to find this optimal jump technique, three high school participants with varying vertical jump (VJ) abilities recorded videos of themselves with varying degrees of maximum/minimum shoulder, knee, and hip angles—with or without respect to the horizontal—at the isometric phase of a regular countermovement (CM) VJ or countermovement jump (CMJ). Results showed that the shoulder angle without respect to the horizontal (SA), knee angle with respect to the horizontal (KAH), and the hip angle with respect to the horizontal (HAH) possessed a more consistent correlation with VJ height across the subjects compared to the same respective angles with opposite relations to the horizontal.

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Hybrid Quantum-Classical Generative Adversarial Network for synthesizing chemically feasible molecules

Sikdar et al. | Jan 10, 2023

Hybrid Quantum-Classical Generative Adversarial Network for synthesizing chemically feasible molecules

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.

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A comparative analysis of machine learning approaches for prediction of breast cancer

Nag et al. | May 11, 2021

A comparative analysis of machine learning approaches for prediction of breast cancer

Machine learning and deep learning techniques can be used to predict the early onset of breast cancer. The main objective of this analysis was to determine whether machine learning algorithms can be used to predict the onset of breast cancer with more than 90% accuracy. Based on research with supervised machine learning algorithms, Gaussian Naïve Bayes, K Nearest Algorithm, Random Forest, and Logistic Regression were considered because they offer a wide variety of classification methods and also provide high accuracy and performance. We hypothesized that all these algorithms would provide accurate results, and Random Forest and Logistic Regression would provide better accuracy and performance than Naïve Bayes and K Nearest Neighbor.

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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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