New psychoactive substances (NPS) targeting human cannabinoid receptor 1 pose a significant threat to society as recreational abusive drugs that have pronounced physiological side effects. These greater adverse effects compared to classical cannabino...
Journal of chemical information and modeling
Oct 31, 2025
The stable adsorption behavior of ionic liquid lubricants at metal interfaces is a key mechanism for achieving their excellent friction-reducing and antiwear properties. This study employs a research strategy that combines high-throughput molecular d...
Understanding biomolecular function at the atomic scale requires detailed insight into the structural changes underlying dynamic processes. Vibrational infrared (IR) spectroscopy─when paired with biomolecular simulations and quantum-chemical calculat...
Plant foods for human nutrition (Dordrecht, Netherlands)
Oct 29, 2025
Quinoa (Chenopodium quinoa Willd.) is a valuable source of bioactive compounds with therapeutic potential, including peptides, saponins, and polyphenols. In recent years, in silico tools have emerged as key strategies for predicting, characterizing, ...
Journal of computer-aided molecular design
Oct 24, 2025
Ulcerative colitis (UC) is a chronic inflammatory bowel disease with a complex pathogenesis and limited treatment options. Recently, necroptosis has been found to play a significant role in UC. This study aimed to investigate necroptosis-related mech...
International journal of pharmaceutics
Oct 23, 2025
Understanding the molecular mechanisms of drug coamorphization remains a key challenge in solid-state pharmaceutics. This study presents a molecular level strategy for designing drug-drug coamorphous systems (CAMs) of apremilast (APR) and aceclofenac...
Preserving proteome integrity is crucial for maintaining cell viability across all kingdoms of life. The bacterial caseinolytic protease (ClpP) plays a critical role in maintaining protein homeostasis by degrading misfolded or damaged proteins within...
α-Helical domains are widespread and versatile, yet typically fail under low mechanical load because backbone hydrogen bonds unzip sequentially, limiting their use in force-bearing nanomaterials and molecular devices. We present an AI-guided strategy...
Many enzymes are vital drug targets in diseases such as cancer and pathogenic infections; however, mutations can drastically disrupt inhibitor binding to confer resistance. Resistance mutations primarily occur at the inhibitor binding site, but accom...
This study aims to identify potential DYRK1A inhibitors from a curated database and utilize a QSAR model to predict the bioactivity of drug compounds in inhibiting the enzyme involved in tau protein oligomerization, a key process in AD pathology. 192...
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