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Interactions between Endohedral Metallofullerenes and Proteins: The Gd@C60–Lysozyme Model
- Source :
- ACS Omega, Vol 3, Iss 10, Pp 13782-13789 (2018), ACS Omega
- Publication Year :
- 2018
- Publisher :
- American Chemical Society, 2018.
-
Abstract
- Endohedral metallofullerenes (EMFs) have great potential as radioisotope carriers for nuclear medicine and as contrast agents for X-ray and magnetic resonance imaging. EMFs have still important restrictions for their use due to low solubility in physiological environments, low biocompatibility, nonspecific cellular uptake, and a strong dependence of their peculiar properties on physiological parameters, such as pH and salt content. Conjugation of the EMFs with proteins can overcome many of these limitations. Here we investigated the thermodynamics of binding of a model EMF (Gd@C60) with a protein (lysozyme) that is known to act as a host for the empty fullerene. As a rule, even if the shape of an EMF is exactly the same as that of the related fullerene, the interactions with a protein are significantly different. The estimated interaction energy (δGbinding) between Gd@C60 and lysozyme is -18.7 kcal mol-1, suggesting the possibility of using proteins as supramolecular carriers for EMFs. π-π stacking, hydrophobic interactions, surfactant-like interactions, and electrostatic interactions govern the formation of the hybrid between Gd@C60 and lysozyme. The comparison of the energy contributions to the binding between C60 or Gd@C60 and lysozyme suggests that, although shape complementarity remains the driving force of the binding, the presence of electron transfer from the gadolinium atom to the carbon cage induces a charge distribution on the fullerene cage that strongly affects its interaction with the protein.
- Subjects :
- animal structures
medicine.diagnostic_test
General Chemical Engineering
Chemistry (all)
Magnetic resonance imaging
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Article
0104 chemical sciences
lcsh:Chemistry
chemistry.chemical_compound
Nuclear magnetic resonance
chemistry
lcsh:QD1-999
medicine
Chemical Engineering (all)
Lysozyme
0210 nano-technology
Subjects
Details
- Language :
- English
- ISSN :
- 24701343
- Volume :
- 3
- Issue :
- 10
- Database :
- OpenAIRE
- Journal :
- ACS Omega
- Accession number :
- edsair.doi.dedup.....10024ae90e89477b2681c93dda8f430b