Perfluoroalkyl and polyfluoroalkyl substances (PFAS) pose a significant challenge due to their persistence, bioaccumulation, and multi-system toxicity. Their impact on degenerative diseases, particularly osteoarthritis (OA), remains understudied, nec...
Journal of chemical information and modeling
Dec 22, 2025
The accurate prediction of protein-ligand binding poses and affinities is central to structure-based drug design. In this study, we first benchmarked three distinct pose generation strategies for data sets from the ASAP Antiviral Challenge 2025: mole...
Journal of computer-aided molecular design
Dec 19, 2025
Hit-to-lead (H2L) optimization is a critical stage in small-molecule drug discovery, where efficient exploration of chemical space is required to identify promising lead compounds. Conventional H2L workflows rely on iterative synthesis and experiment...
Biochemical and biophysical research communications
Dec 17, 2025
The dry fruits of Amomum villosum (Av) are a traditional Chinese medicine used for gastrointestinal disease. Aromatic oil has been reported to have anti-tumor properties. However, its therapeutic potential and molecular mechanisms remain unclear. Int...
Alzheimer's disease (AD) is the most dominant and prevalent form of dementia. The therapeutic agents for AD are not sufficient. Drug repurposing (i.e., also called drug repositioning or therapeutic switching of drugs) could contribute to adding novel...
Biochemical and biophysical research communications
Dec 16, 2025
BACKGROUND: Multiple sclerosis (MS) and psoriasis are both immune-mediated inflammatory diseases. Previous studies have reported comorbidity between MS and psoriasis, but the underlying mechanisms remain unclear. This study aims to elucidate the shar...
Journal of chemical information and modeling
Dec 16, 2025
In this study, we pursued a structure-based drug discovery campaign targeting the SARS-CoV-2 helicase through three rounds of virtual screening (VS) enhanced with Artificial Intelligence (AI). The third round incorporated a deep neural network (DNN) ...
Pharmacological studies revealed that the Balanophora species contains diverse phytochemicals which enable interesting biological activities and emphasize their pharmaceutical relevance. Previously, we identified significant xanthine oxidase (XO) inh...
Janus kinase 3 (JAK3) is a hematopoietic-specific kinase implicated in cytokine signaling and immune dysregulation and has recently been associated with cancer progression. However, selective and potent JAK3 inhibitors remain underdeveloped. In this ...
- Herbal Pair (SEHP) is one of the classic Chinese herbal formulas for treating Alzheimer's disease (AD), but its complex chemical composition renders traditional analytical methods inefficient. Retention time (RT) provides complementary information ...
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