Computational drug design for neurosyphilis disease by targeting Phosphoglycerate Kinase in Treponema pallidum with enhanced binding affinity and reduced toxicity

Structure retrieval of the target protein

The 3D structures were retrieved from three tools: I-TASSER, Robetta, and AlphaFold. Among these, the AlphaFold structure was selected ID (B2S3D0). The alignment graph from Alphafold represents the…