ArticleACS omega2026
Revealing the Binding Mechanism of Gossypol on Bcl‑2 via Funnel Metadynamics Simulations.
Article in ACS omega, 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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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
4 authors.
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Abstract
B-cell lymphoma 2 (Bcl-2) is a critical antiapoptotic protein and a prime therapeutic target in numerous cancers. The natural product gossypol is a known inhibitor of the Bcl-2 family, but the precise molecular details of its interaction remain elusive, hindering rational drug design efforts. In this study, we employed a comprehensive computational strategy, combining ensemble docking with advanced funnel metadynamics (FM) simulations, to elucidate the binding mechanism of gossypol to Bcl-2 at an atomic level. Our ensemble docking approach successfully predicted a consensus binding pose within the canonical BH3-mimetic groove. Subsequent FM simulations calculated an absolute binding free energy (Δ
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