title: Molecular-dynamics-simulation-driven design of a protease-responsive probe for in-vivo tumor imaging.
abstract: 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.
authors.affiliation: Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 501 Hai-ke Rd, Shanghai, 201203, PR China.
authors.forename: Yifan
authors.initials: Y
authors.lastname: Jiang
authors.forename: Junyan
authors.initials: J
authors.lastname: Lu
authors.forename: Yaping
authors.initials: Y
authors.lastname: Wang
authors.forename: Feng
authors.initials: F
authors.lastname: Zeng
authors.forename: Huiyuan
authors.initials: H
authors.lastname: Wang
authors.forename: Huige
authors.initials: H
authors.lastname: Peng
authors.forename: Min
authors.initials: M
authors.lastname: Huang
authors.forename: Hualiang
authors.initials: H
authors.lastname: Jiang
authors.forename: Cheng
authors.initials: C
authors.lastname: Luo
authors.forename: Yongzhuo
authors.initials: Y
authors.lastname: Huang
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D045744:Cell Line, Tumor; D003546:Cysteine Endopeptidases / Q000032:analysis / Q000378:metabolism; D031541:Fluorescence Resonance Energy Transfer; D005456:Fluorescent Dyes / Q000737:chemistry*; D006801:Humans; D051379:Mice; D056004:Molecular Dynamics Simulation; D009369:Neoplasms / Q000175:diagnosis* / Q000473:pathology; D010455:Peptides / Q000737:chemistry / Q000378:metabolism; D014183:Transplantation, Heterologous; D000099240:Asparaginyl Endopeptidase
chemical_list: D003546:Cysteine Endopeptidases; D005456:Fluorescent Dyes; D010455:Peptides; D000099240:Asparaginyl Endopeptidase
keywords: colon cancer; legumain; molecular dynamics simulations; protease-activatable probes; tumor imaging