Di (2-ethylhexyl) phthalate (DEHP), a widely used plasticizer with known immunotoxic effects, has been suspected of aggravating inflammatory skin conditions, yet its role in autoimmune diseases such as psoriasis remains poorly defined. In this study,...
Spinal cord injury (SCI) represents a notable global health challenge, with neuropathic pain (NP) being a common complication that intensifies patient suffering. Existing research tends to overlook the temporal aspects of NP and fails to offer target...
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...
Journal of chemical information and modeling
Oct 14, 2025
Pose prediction of ligands to proteins remains a central challenge of structure-based drug design. Although data leakage and generalizability concerns remain, data-driven methods for pose prediction (i.e., based on deep learning and diffusion) now ro...
BACKGROUND: Neutrophil extracellular traps (NETs) derived from neutrophils are implicated in the pathogenesis of rheumatoid arthritis (RA) pathogenicity, though the underlying mechanisms remain unclear.
: Perfluorooctane sulphonate (PFOS) is a persistent environmental contaminant with well-documented hepatotoxic properties. Nicotinamide, the amide derivative of vitamin B3, is widely utilized as a nutritional supplement and exerts multiple biological...
Journal of chemical information and modeling
Oct 12, 2025
Advances in machine learning (ML) offer significant potential to accelerate drug discovery. Although mathematical modeling and ML have become crucial in predicting drug-target interactions and properties, the complexity of chemical space and the "bla...
Type 2 diabetes mellitus (T2DM) is a severe metabolic disorder in which pancreatic injury plays a pivotal role in disease progression. Tanshinone IIA (TanIIA), a bioactive compound extracted from Salvia miltiorrhiza, has shown therapeutic potential i...
The health risks associated with excessive sodium intake have prompted an exploration of natural salt substitutes. This study was oriented to explore the salty peptides from enzymatic and fermented products of wheat gluten (WG) with different degrees...
The pressing demand for safe and efficient COVID-19 treatments has intensified interest in Natural products, especially those derived from marine organisms. In this study, a bioactive steroidal compound, 5α-cholesta-9(11)-en-3β,20β-diol, was successf...
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