Theoretical docking score.

The binding energy between the Kv channel proteins and NS-1643, estimated by molecular docking, is shown. The protein structures (ID:AF-) have been predicted by AlphaFold2, and the remaining three protein structures have been obtained experimentally and deposited in the Protein Data Bank (PDB). The docking score indicates the binding energy; a score below −7.0 kcal/mol is often used as an indicator of pharmacological activity. The Glide e-Model indicates likelihood, and a score less than 50 kcal/mol is considered realistic. The docking score was calculated using the initial Kv channel protein structure wherein NS-1643 is denoted as the “initial,” whereas the score calculated by re-docking with the most frequent pose during molecular dynamic simulation is denoted as the “induced,” value. (XLSX)