Table 1_Structure-based multi-pocket virtual screening identifies FDA-approved candidate compounds targeting MPXV thymidylate kinase.xlsx

Virtual screening identified several prioritized candidates, among which capmatinib (DB11791), nebivolol (DB04861), and tucatinib (DB11652) consistently ranked highly across multiple pockets. MD simulations showed that all systems approached relatively stable conformational regimes after the initial phase of the simulations. Notably, DB11791 exhibited lower ligand RMSD and more stable pocket retention across independent simulations.

Free energy landscape analysis further suggested that DB11791 adopted a more confined low-energy conformational state compared to other candidates.</p>Conclusion<p>These findings suggest that DB11791 may represent a promising TMK-targeting candidate. More broadly, the combined multi-pocket consensus screening and dynamic evaluation strategy provides a computational framework for antiviral drug repurposing. Further experimental validation is required to confirm the antiviral activity of these candidates.</p>