Berberine is a natural quaternary alkaloid that has anti-microbial and anti-cancer effects. This compound can bind to Guanine Quadruplex (G4) DNA secondary complexes to help inhibit cancer cell proliferation. In this study, the authors investigate whether incorporating large aromatic rings helps to stabilize berberine-G4 interactions.

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.

In this article, Mai et al. have developed a do-it-yourself kit for the detection of Strep A bacterial infections. While Strep A infections require antibiotic administration, viral infections, which can present with similar symptoms, often resolve on their own. The problem with delayed antibiotic treatment is an increasing risk of complications. Currently an accurate diagnosis requires that patients make the trip to the hospital where sensitive tests can be performed. The method described here, bundled into a commercially available kit, could help speed up the identification of such bacterial infections. When presented with symptoms of a sore throat and fever, you could just buy the kit at your local pharmacy, perform the simple yet highly accurate and sensitive test, and know whether an urgent trip to the doctor's for an antibiotic prescription is necessary. How convenient!

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.

Polylactic acid (PLA) is a bio-based, compostable plastic that is comparable in cost to petroleum-based plastics. This study aims to evaluate the effects of UV treatment and mechanical chopping on the degradation of PLA. Based on their findings, the authors propose an alternative PLA degradation process that may be more time and energy efficient than current processes.

As cancer continues to take millions of lives worldwide, the need to create effective therapeutics for the disease persists. The kinesin Eg5 assembly motor protein is a promising target for cancer therapeutics as inhibition of this protein leads to cell cycle arrest. Monastrol, a small dihydropyrimidine-based molecule capable of inhibiting the kinesin Eg5 function, has attracted the attention of medicinal chemists with its potency, affinity, and specificity to the highly targeted loop5/α2/α3 allosteric binding pocket. In this work, we employed high-throughput virtual screening (HTVS) to identify potential small molecule Eg5 inhibitors from a designed set of novel dihydropyrimidine analogs structurally similar to monastrol.

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.

Here, recognizing the important role of bacterial biofilms in many life-threatening chronic infections, the authors investigated the effectiveness of a combination treatment on biofilms composed of up to three different common species within the lungs of cystic fibrosis patients with computational analysis. They found that a triple cocktail therapy targeting three different signaling pathways has significant potential as both a treatment and prophylaxis.

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.