The study investigates the interaction between the human epidermal growth receptor 2 (HER2) and amygdalin, a compound found in peaches, almonds, and apples. To assess the potential of amygdalin, the interaction between HER2 and amygdalin was explored using molecular docking and molecular dynamics simulations. Binding energies were evaluated for both the crystal and equilibrated HER2 structures. The effects of water on binding were also assessed. Molecular dynamics simulations analyzed structural changes in HER2, including interdomain distances, hydrogen bond fluctuations, dihedral angle shifts, and residue-residue distances at the dimerization arm. The free energy landscape was constructed to evaluate stability. Binding energies of −33.472 ​kJ/mol and −36.651 ± 0.867 ​kJ/mol were observed for the crystal and equilibrated HER2 structures, respectively, with water further enhancing binding to −41.212,4 ​± ​1.272,7 and −53.513 ± 1.452,3 ​kJ/mol. Molecular dynamics simulations revealed significant conformational changes in HER2, including a reduction in interdomain distance, fluctuations in hydrogen bond lengths, and a shift in dihedral angles from 60° to −30°. The residue-residue distance at the dimerization arm decreased, indicating conformational changes upon binding. The free energy landscape showed a deeper and more defined minimum in the bound state, reflecting enhanced stability. These findings highlight amygdalin’s potential as a therapeutic agent targeting HER2.

In Japan, emergency personnel are required to continue resuscitation efforts for cardiac arrest patients, even when there is no electrical activity. This is known as asystole. That policy has created an opportunity for scientists to assess how to treat the most difficult cases in resuscitation science. By analyzing outcomes from a large-scale national dataset, this study raises tough questions about the impact of pre-hospital life support procedures on outcomes in patients with asystole.

A University of Arizona-led study found that 4-aminopyridine sped up bone fracture repair in mouse models, ramping up the activity of key genes.

Discover how a common probiotic can supercharge a cholesterol-lowering drug at low doses but turn dangerous with higher amounts. A new study reveals surprising insights into the delicate balance between probiotics and medication, with big implications for your health.

Discover how scientists have developed a groundbreaking quantum metrology technique that can measure tiny displacements with incredible precision, even beyond the diffraction limit. This innovation could revolutionize nanofabrication, microscopy, and more. Read on to learn about this exciting advancement in precision measurement!

Discover how China’s HPR1000 nuclear reactor is revolutionizing safety with its Passive Containment Heat Removal System. A new study reveals the advanced technologies that keep containment vessels intact during severe accidents. Learn about the breakthroughs in heat transfer and natural circulation that make this system a game-changer for nuclear power safety.

Ever wondered how lakes change over centuries? A new study in Engineering uses ancient DNA from lake sediments to reveal how urbanization and nutrient pollution have transformed aquatic plant and cyanobacteria communities in China’s Donghu Lake over nearly 200 years. Discover how these changes impact water quality and biodiversity!

Discover how a groundbreaking new model is revolutionizing our understanding of GFRP bars' durability in marine environments. Learn about the innovative Weibull relaxation model that accurately predicts moisture uptake, offering crucial insights for long-term structural integrity. Dive into the latest findings published in Engineering!

Chemical process simulations are crucial for optimizing industrial operations, but they often require significant computational resources. Now, researchers have developed a new parallel computing framework that dramatically speeds up these simulations by using advanced task graph techniques. Find out how this innovative approach could transform the efficiency of large-scale chemical processes!

Scientists have developed a game-changing fiber-optic sensing system for marine seismic exploration. This innovative technology simplifies traditional methods, making them more cost-effective and efficient. Discover how this breakthrough could transform our understanding of the ocean floor and unlock new resources.