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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.

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

In this study, the impact of fluorination of heterocyclic drug Allopurinol on its stability and other chemical properties is investigated.

Molecules which bind to proteins that aggregate abnormally in neurodegenerative diseases could be promising drugs for these diseases. In this study, Zhang, Wu, Zhang, and Dang simulate the binding behavior of various molecules to screen for candidates which could be promising candidates for drug development.

Identifying treatments that can stimulate hair growth use could help those struggling with undesirable hair loss. Here, the authors show that Fibroblast Growth Factors can stimulate the division of cells isolated from the mouse hair follicle. Their results suggest that this family of growth factors might be helpful in stimulating hair growth in living animals as well.

Childhood abuse has severe and lasting effects throughout an individual's life, and may even have long-term biological effects on individuals who suffer it. To learn more about the effects of abuse in childhood, Li and Yearwood analyze gene expression data to look for genes differentially expressed genes in individuals with a history of childhood abuse.

The authors investigate the ability of machine learning models to developing new drug-like molecules by learning desired chemical properties versus simply generating molecules that similar to those in the training set.

Microscopic beauty is hiding in common kitchen ingredients - even vanillin flavoring can be turned into mesmerizing artwork by crystallizing the vanillin and examining it under a polarizing microscope. Wang and Pang explore this hidden beauty by determining the optimal conditions to grow crystalline vanillin films and by creating computer simulations of chemical interactions between vanillin molecules.

In this study the authors look at the use of Indole 3 Carbinol as a treatment for Type II Diabetes finding that it may be an effective treatment.

In this study, a deep learning model is used to classify post-traumatic stress disorder patients through novel markers to assist in finding candidate biomarkers for the disorder.