Molecular-dynamics-simulation-driven design of a protease-responsive probe for in-vivo tumor imaging

A protease-responsive probe is developed based on a molecular dynamics simulation method for the rational design of the hairpin "turn" structure of peptides. The Förster resonance energy transfer (FRET)-based probe is used for in vivo detection of legumain, a protease overexpressed in inflammation-related carcinogenesis, providing a potential method for early cancer detection and tumor imaging, and helpful information for better understanding legumain's role in tumorigenesis.