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In silico modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Suresh et al. | Jan 10, 2022

<i>In silico</i> modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Here, through protein-ligand docking, the authors investigated the effect of the interaction of emodin with serine/threonine kinases, a subclass of kinases that is overexpressed in many cancers, which is implicated in phosphorylation cascades. Through molecular dynamics theyfound that emodin forms favorable interactions with chitosan and chitosan PEG (polyethylene glycol) copolymers, which could aid in loading drugs into nanoparticles (NPs) for targeted delivery to cancerous tissue. Both polymers demonstrated reasonable entrapment efficiencies, which encourages experimental exploration of emodin through targeted drug delivery vehicles and their anticancer activity.

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Assessing and Improving Machine Learning Model Predictions of Polymer Glass Transition Temperatures

Ramprasad et al. | Mar 18, 2020

Assessing and Improving Machine Learning Model Predictions of Polymer Glass Transition Temperatures

In this study, the authors test whether providing a larger dataset of glass transition temperatures (Tg) to train the machine-learning platform Polymer Genome would improve its accuracy. Polymer Genome is a machine learning based data-driven informatics platform for polymer property prediction and Tg is one property needed to design new polymers in silico. They found that training the model with their larger, curated dataset improved the algorithm's Tg, providing valuable improvements to this useful platform.

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The Role of Temporal Lobe Epilepsy in Cardiac Structure and Function

Choi et al. | Aug 15, 2018

The Role of Temporal Lobe Epilepsy in Cardiac Structure and Function

Cardiac autonomic and structural changes may occur in temporal lobe epilepsy patients and contribute to the risk of sudden unexpected death in epilepsy patients. Choi and colleagues reviewed clinical charts to obtain patients’ lifetime seizure count, antiepileptic drug use, and history of heart disease, followed by transthoracic echocardiogram to calculate left ventricle dimensions, ejection fraction, and left ventricle mass. By comparing epilepsy patients to control subjects, they found that epilepsy patients had thinner left ventricle walls and smaller ejection fraction, but with no significant difference in left ventricle mass.

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Enhancing activity of antibiotics against Staphylococcus aureus with Shuang-Huang-Lian

Liu et al. | Sep 29, 2022

Enhancing activity of antibiotics against Staphylococcus aureus with Shuang-Huang-Lian

Staphylococcus aureus is a major pathogen in both hospitals and the community and can cause systemic infections such as pneumonia. Multi-drug resistant strains, such as Methicillin-resistant S. aureus (MRSA) are particularly worrisome. In order to reduce the development of bacterial resistance, we hypothesized that two selected traditional Chinese medicines, Shuang-Huang-Lian (SHL) and Lan-Qin, would be effective against S. aureus. The results showed that SHL had a synergistic effect with gentamicin as well as additive effects with penicillin and cefazolin against S. aureus compared with using antibiotics alone.

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The Effects of Ezetimibe on Triglyceride and Alanine Transaminase Reduction in Drosophila Melanogaster Model of Nonalcoholic Fatty Liver Disease (NAFLD)

Dania et al. | Apr 30, 2020

The Effects of Ezetimibe on Triglyceride and Alanine Transaminase Reduction in <i>Drosophila Melanogaster</i> Model of Nonalcoholic Fatty Liver Disease (NAFLD)

Nonalcoholic Fatty Liver Disease (NAFLD) is a condition where a surplus of triglycerides or fat are present in the liver. In this study, ezetimibe, a cholesterol lowering drug, was used to treat flies modeling NAFLD. Compared to the coconut oil fed flies that were transferred to the control medium, the flies transferred to the control medium treated with ezetimibe showed a decrease in their triglyceride and alanine transaminase level.

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Assessing the Efficacy of NOX Enzyme Inhibitors as Potential Treatments for Ischemic Stroke in silico

Vinay et al. | Sep 18, 2020

Assessing the Efficacy of NOX Enzyme Inhibitors as Potential Treatments for Ischemic Stroke <i>in silico</i>

Ischemic stroke occurs when blood flow to the brain is interrupted, causing brain damage. This study investigated the effectiveness of different NOX inhibitors as treatments for ischemic stroke in silico. The results help corroborate previous in vivo and in vitro studies in an in silico format, and can be used towards developing drugs to treat ischemic stroke.

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Effect of Natural Compounds Curcumin and Nicotinamide on α-synuclein Accumulation in a C. elegans Model of Parkinson’s Disease

Mehrotra et al. | Jan 29, 2018

Effect of Natural Compounds Curcumin and Nicotinamide on α-synuclein Accumulation in a C. elegans Model of Parkinson’s Disease

Parkinson's disease is a neurodegenerative disorder that affects over 10 million people worldwide. It is caused by destruction of dopamine-producing neurons, which results in severe motor and movement symptoms. In this study, the authors investigated the anti-Parkinsonian effects of two natural compounds curcumin and nicotinamide using C. elegans as a model organism.

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