ArticleCell biochemistry and biophysics2026
1H-Indazole-3-Carboxylic Acid Derivatives as Disruptors of the Oncogenic MTDH-SND1 Protein-Protein Interaction: An In Silico-to-In Vitro Study.
Article in Cell biochemistry and biophysics, 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
The metadherin (MTDH)-staphylococcal nuclease domain-containing protein 1 (SND1) interaction is an oncogenic protein-protein interaction (PPI) linked to cancer cell survival, progression, and metastasis, but small-molecule disruptors remain scarce. Here, we developed an integrated in silico-to-in vitro workflow to discover 1 H-indazole-3-carboxylic acid derivatives as MTDH-SND1 PPI disruptors. A focused library of 399 compounds was processed through a funnel-based screening pipeline comprising drug-likeness and PAINS/reactivity filtering, diversity/purchasability triage, AutoDock Vina docking, and short molecular dynamics (MD) refinement with MM/PBSA rescoring. Three compounds (IC1-IC3) were prioritized for 1,000-ns MD simulations and mechanistic analysis. Docking and MD showed that all three compounds bind the targeted SND1 interfacial groove, but with different functional consequences. PPI-oriented MM/PBSA, FEL, and trajectory-based disruption metrics consistently ranked IC2 as the strongest predicted disruptor, IC1 as a moderate disruptor, and IC3 as a non-disruptive interfacial binder despite favorable direct binding energy. Free-energy landscape analysis further showed that IC2 most strongly remodeled the conformational landscape of the MTDH-SND1 complex, whereas IC3 remained confined to a more stable, non-disruptive basin. Split-luciferase complementation assays validated these predictions. In cell-free assays, IC
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