title: Computational design of peptide-Au cluster probe for sensitive detection of α(IIb)β3 integrin.
abstract: We have designed a novel peptide-Au cluster probe to specifically bind to αIIbβ3 integrin. As indicated by molecular dynamics (MD) simulations, the binding mode of the native ligand of αIIbβ3 integrin, γC peptide, can be realized by the designed probe. More importantly, the peptide-Au probe can provide multiple coating peptides to form additional salt bridges with protein, and the binding stability of the probe is comparable to the native ligand. The designed probe was then successfully synthesized. The specific binding in a cellular environment was validated by colocalization analysis of confocal microscopy. In addition, the binding affinity was confirmed by atomic force microscopy (AFM) based single molecule force spectroscopy. Our results suggest the combination of computational design and experimental verification can be a useful strategy for the development of nanoprobes.
authors.affiliation: Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China. lijingyuan@ihep.ac.cn gaoxy@ihep.ac.cn.
authors.forename: Lina
authors.initials: L
authors.lastname: Zhao
authors.affiliation: Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China. lijingyuan@ihep.ac.cn gaoxy@ihep.ac.cn.
authors.forename: Jiao
authors.initials: J
authors.lastname: Zhai
authors.affiliation: Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China. lijingyuan@ihep.ac.cn gaoxy@ihep.ac.cn and Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Molecular Nanostructure and Nanotechnology, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China.
authors.forename: Xuejie
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China. lijingyuan@ihep.ac.cn gaoxy@ihep.ac.cn.
authors.forename: Xueyun
authors.initials: X
authors.lastname: Gao
authors.affiliation: Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Molecular Nanostructure and Nanotechnology, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China.
authors.forename: Xiaohong
authors.initials: X
authors.lastname: Fang
authors.affiliation: Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China. lijingyuan@ihep.ac.cn gaoxy@ihep.ac.cn.
authors.forename: Jingyuan
authors.initials: J
authors.lastname: Li
mesh_terms: D000595:Amino Acid Sequence; D001665:Binding Sites; D008024:Ligands; D018625:Microscopy, Atomic Force; D018613:Microscopy, Confocal; D056004:Molecular Dynamics Simulation; D015335:Molecular Probes / Q000737:chemistry* / Q000378:metabolism; D049329:Nanostructures / Q000737:chemistry; D010455:Peptides / Q000737:chemistry* / Q000378:metabolism; D019039:Platelet Glycoprotein GPIIb-IIIa Complex / Q000032:analysis*; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D012834:Silver / Q000737:chemistry*
chemical_list: D008024:Ligands; D015335:Molecular Probes; D010455:Peptides; D019039:Platelet Glycoprotein GPIIb-IIIa Complex; D012834:Silver