ArticleMolecular diversity2026
Discovery of novel RIPK3 inhibitors by virtual screening and bioactivity evaluation.
Article in Molecular diversity, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
As the most common chronic neurodegenerative disease, Alzheimer's disease (AD) has limited effective treatment options, highlighting the critical urgency of developing new therapeutic drugs. Receptor-interacting protein kinase 3 (RIPK3) is a key regulatory protein in the process of cell necroptosis and is also a potential target for AD. Existing inhibitors are not suitable for clinical treatment of AD due to problems such as insufficient activity, high toxicity, and poor selectivity. Therefore, the discovery of novel RIPK3 inhibitors is necessary and urgent. This study proposes and applies an integrated virtual screening strategy based on molecular fingerprint similarity, pharmacophore models, molecular docking, and molecular dynamics (MD) simulation. Using this workflow, we selected 54 compounds from approximately 9.7 million compounds for in vitro biological validation. In vitro kinase activity assays showed that three compounds (8019 - 0682, STK930700, and T72029) exhibited good inhibitory activity against RIPK3, with IC
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