Multi-bank virtual screening and comparative molecular dynamics of steroid mimetics targeting the GVR protein for Duchenne muscular dystrophy | Poster Board #1176 (ACS-Fall 2026) - Aug 24, 2026 - Abstract #4538978; Pres time: Aug 25, 2026; 07:00 PM - 09:00 PM; Location: Hall F2 - POSTERS (McCormick Place Convention Center); "We performed comparative docking and MD simulations utilizing two control ligands—prednisone and vamorolone—against a diverse set of candidates sourced from the Asinex Steroid Mimetics and ChemDiv DMD Therapeutics libraries. These simulations provided insights into the time-dependent stability of protein-ligand interactions and the conformational flexibility of the GVR active site. Our results identified several high-affinity hits that exhibit superior binding energetics and structural persistence compared to traditional corticosteroids, suggesting promising new directions for DMD drug development."
Duchenne Muscular Dystrophy • Genetic Disorders • Muscular Dystrophy
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Jonathan Cong; Benjamin Roh; Roberto Garza-López
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