Browse Articles

In this study, the authors design a series of new biaryl small molecules to target and block the binding pocket of the enzyme dihydropteroate synthase, which is important for prokaryotic biosynthesis of folic acid and could serve as better antimicrobial compounds.

Naturally occurring neuroactive alkaloids are often studied for their potential to treat Neurological diseases. This team of students study Rivastigmine, a potent cholinesterase inhibitor that is a synthetic analog of physostigmine, which comes from the Calabar bean plant Physostigma venenosum. By comparing the effects of optimized synthetic analogs to the naturally occurring alkaloid, they determine the most favorable analog for inhibition of acetylcholinesterase (AChE), the enzyme that breaks down the neurotransmitter acetylcholine (ACh) to terminate neuronal transmission and signaling between synapses.

Human immunodeficiency virus (HIV), which affects tens of millions of individuals worldwide, can lead to acquired immunodeficiency syndrome (AIDS). While there is currently no cure for HIV, the development of small molecule antiretroviral agents has greatly improved the prognosis of infected individuals, especially in developed countries. Here, the authors employ homology modeling and molecular docking towards the identification of novel rilpivirine analogs that retain high binding affinity to clinically relevant rilpivirine-resistant mutations of the HIV reverse transcriptase enzyme.

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.

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.

The authors looked at the primary structure of lignin peroxidase in an attempt to identify mutations that would improve both the stability and solubility of the peroxidase protein. The goal is to engineer peroxidase enzymes that are stable to help break down polymers, such as PVC, into monomers that can be reused instead of going to landfills.

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.