Computer Modeling of Protein-Nanoparticles Interactions for Nanomedicinal Applications: Binding Thermodynamics of Endohedral Metallofullerenes (Gd@C60) and Toll-like Receptor 5

carbon-cage nanoparticles, provide a meaningful approach to nanomedicine owing to their resistance to metabolism and kinetic stability, and confinement prevents direct binding of the toxic metal ions to cellular components. Conjugation of endohedral metallofullerenes with proteins could overcome many physiological issues such as low biocompatibility, and the interaction of these supramolecular assemblies warrants further investigation. In this project, the target protein is the toll-like receptor (TLR) 5, a pattern recognition receptor protein implicated in sensing invading virulent pathogen entry into host cells and causing a pro-inflammatory response to eliminate the pathogens. Computer modeling via density-functional theory and molecular dynamics simulations of the TLR5 interaction with endohedral metallofullerenes such as gadofullerenes will thus be carried out in order to explore and possibly guide the design of low-dosage, high-efficacy imaging contrast agents, drug targets or cancer therapeutics.

Faculty Supervisor:

Gilles Peslherbe

Student:

Partner:

Henan University of Technology

Discipline:

Physics

Sector:

Education

University:

Concordia University

Program: