The Human Immunodeficiency Virus (HIV) infects approximately 40 million people globally, and one million people die every year from Acquired Immune Deficiency Syndrome (AIDS)-related illnesses. This study examined the interactions between the HIV-1 envelope glycoprotein gp120 and the human lymphocyte receptor integrin α4β7, the putative first long-range receptor for the envelope glycoprotein of the virus in mucosal tissues. Presented data support the claim that the V1 loop is involved in the binding between α4β7 and the HIV-1 envelope glycoprotein through molecular dockings.

In an extensive study of gene mutations, and their resulting effect on protein-protein interactions, Desai and Stork found that HTT-PRPF40B-MECP2 interactions are weakened with progression of Lopes-Maciel-Rodan syndrome.

The COVID-19 pandemic has caused disruption in social interactions. In this study, the authors tested if walking a dog will change human interactions and found that walking with a dog increased social interaction.

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.

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.

In recent years, usage of interactive electronic devices such as computers, smartphones, and tablets has increased dramatically. Many studies have examined the potential adverse effects of excessive usage of such devices on children and adolescents, but the effects on adults are not well understood. In this study, the authors examined the relationship between adult usage of interactive electronic devices and a variety of clinical measures of psychological well-being. They found that according to some metrics, higher usage of interactive electronic devices is associated with several adverse psychological outcomes, suggesting a need for more careful consideration of such usage patterns in clinical settings.

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.

Cancer is often caused by improper function of a few proteins, and sometimes it takes only a few proteins to malfunction to cause drastic changes in cells. Here the authors look at the genes that were mutated in patients with a type of pancreatic cancer to identify proteins that are important in causing cancer. They also determined which proteins currently lack effective treatment, and suggest that certain proteins (named KRAS, CDKN2A, and RBBP8) are the most important candidates for developing drugs to treat pancreatic cancer.

Here, seeking to better understand the roles of glycans in the receptors of active sites of neuronal cells, the authors used molecular dynamics simulations to to uncover the dynamic nature of N-glycans on membrane proteins. The authors suggest the study of theinteractions of these membrane poreins could provide future potential therapeutic targets to treat mental diseases.

This study hypothesized that sodium chloride was taken up through plant root structures to facilitate water transportation, and that sodium chloride accumulation was directly proportional to the soil salinity. Results showed that most cells within the “bulb” structures were isotonic at a concentration approximately twice as high as that of root tissue and ambient soil salinity, therefore supporting the presented hypothesis.