Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.

Anti-diabetic drugs like Metformin are known to increase gut permeability, and this has a negative impact on patient health. These authors hypothesized that this can be mitigated using purple sweet potato extract, which is high anthocyanin content, that feeds bacteria metabolism to decrease gut permeability.

Salmonella is a genus of bacteria responsible for over 90 million cases of intestinal illnesses yearly. Like many bacteria, Salmonella can create a biofilm matrix, which confers stronger resistance against antibiotics. However, there has been relatively little research on the inhibition of Salmonella biofilm formation, which is a crucial factor in its widespread growth. In this study, Lee and Kim quantitatively measure the effectiveness of several common probiotics in inhibiting Salmonella bacterial growth. They found concentration-dependent antibacterial effects varied among the probiotics tested, indicating the possibility of probiotic species-specific mechanisms of Salmonella growth inhibition.

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

The authors investigate whether human blood cancers carrying mutations in DNA repair genes possess increased sensitivity to common chemotherapy drugs cisplatin or gemcitabine.

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.

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.

Digital compasses are essential in technology that we use in our everyday lives: phones, vehicles, and more. Li and Liu address the accuracy of these devices by presenting a new algorithm for accurately calibrating low-cost magnetometers.

Neuroinflammation and oxidative stress are both known to play a role in the occurrence and severity of seizures. This study tested effects of oxidative stress from seizures by evaluating the longevity, egg-laying, and electroshock resilience of C. elegans. Results revealed that oxidative stress and neuroinflammation diminish longevity and reproductivity while also increasing recovery time after seizures in C. elegans. This research can help lead to future studies and may also lead to finding new therapeutics for epilepsy.

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