ArticleFrontiers in chemistry2026
Virtual screening and MD simulation-guided discovery of CDK12-IN-3, a potent ALK inhibitor suppressing neuroblastoma growth
Article in Frontiers in chemistry, 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
Neuroblastoma (NB) is the most common extracranial malignant solid tumor in children, and aberrant activation of anaplastic lymphoma kinase (ALK)-driven primarily by hotspot mutations F1174L and R1275Q-represents a core oncogenic driver of high-risk and relapsed NB. Clinical ALK inhibitors are frequently hampered by acquired drug resistance and off-target toxicity, highlighting an unmet need for novel selective ALK inhibitors for NB treatment. Here, we employed a drug repurposing strategy integrating virtual screening, multi-dimensional molecular dynamics (MD) simulations, steered MD, and umbrella sampling to screen 7,322 compounds for novel ALK inhibitory activity, followed by systematic
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