ArticleACS omega2026
Metadynamics Simulations Meet Ligand Design for the Reversible Inhibition of Human Peroxiredoxin 5.
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
6 authors.
Funding
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Abstract
Using insights from funnel metadynamics, a molecular dynamics protocol that provides a detailed representation of protein-ligand interactions, we investigated how a single heavy-atom modification can enhance the activity of an initial hit against human peroxiredoxin 5. This improvement was validated by NMR experiments and enzyme-inhibition assays. Our results illustrate how molecular dynamics simulations offer a rational framework for designing ligands with improved properties, starting from low affinity but selective hits with minimal structural modifications.
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Registered trials
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