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With advancements in machine learning a large data scale, high throughput virtual screening has become a more attractive method for screening drug candidates. This study compared the accuracy of molecular descriptors from two cheminformatics Mordred and PaDEL, software libraries, in characterizing the chemo-structural composition of 53 compounds from the non-nucleoside reverse transcriptase inhibitors (NNRTI) class. The classification model built with the filtered set of descriptors from Mordred was superior to the model using PaDEL descriptors. This approach can accelerate the identification of hit compounds and improve the efficiency of the drug discovery pipeline.

In this study, the authors investigate the effect of a herbal formulation on Cyclooxygenase-2 (COX-2) expression in cancer cells. High levels of COX-2 correlates with worsened cancer outcomes and the authors hypothesize that the formulation will inhibit COX-2 levels.

Kalirin is a guanine nucleotide exchange factor (GEF) for the GTPase RAC1, linked to schizophrenia and Alzheimer’s Disease. It plays a crucial role in synaptic plasticity by regulating dendritic spine formation and actin cytoskeleton remodeling, which are essential for creating new synapses. Authors developed two novel compounds targeting kalirin, confirming that predictive modeling can indicate biological activity.

In this study, the authors test whether excess copper exposure has neurobehavioral effects on Hirudo verbana leeches.

This study applies Taft linear free-energy relationships to study kinetic trends in the enzymatic hydrolysis of sterically hindered substrates.

Household detergents have surfactants that can potentially harm the soil and broader ecosystems. In this study, the authors investigate whether eco-friendly and less-eco-friendly detergents affect soil pH, phosphorus, nitrogen, and potassium levels.

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.

The authors use computational methods to compare tau acetylation to the better studied tau phosphorylation in Alzheimer's disease and then design and computationally test a new drug to prevent abnormal post-translational modifications of tau.

The authors use molecular modeling to test analogs of the stearoyl-coenzyme A desaturase 1 (SCD1) inhibitor MF-438 with implications for future development of Parkinson's disease therapeutics.

The authors looked at biomarkers in glioblastoma patients they hypothesized to be correlated with survival rate. Ultimately they did not find hMSH2 or hMSH6, genes involved in mismatch repair, to be significantly associated with outcomes related to increased survival.