Deciphering Graphene-Homocysteine Interactions via Density Functional Theory: Impact on Platelet Function through an...

Area of Science:

• Biomaterials science
• Nanotechnology
• Computational chemistry

Background:

• Graphene materials' biomedical use hinges on blood stability and biomolecule interactions.
• Homocysteine (Hcy) influences platelet function and cardiovascular health, but its interaction with graphene is unclear.
• Understanding these interactions is vital for assessing thrombotic risk and designing biocompatible graphene.

Purpose of the Study:

• To computationally model and simulate interactions between homocysteine (Hcy) and graphene derivatives.
• To investigate the molecular and electronic effects of Hcy binding to graphene.
• To evaluate the impact of Hcy-graphene oxide conjugates on blood platelet function.

Main Methods:

• Density Functional Theory (DFT) simulations to explore molecular interactions.
• X-ray Photoelectron Spectroscopy (XPS) to verify Hcy conjugation.
• Zeta-potential analysis to assess surface charge modifications.

Main Results:

• Graphene oxide (GO) exhibited stronger binding with Hcy than pristine or amine-functionalized graphene.
• The GO-Hcy conjugate significantly promoted blood platelet activation and aggregation.
• XPS and zeta-potential confirmed successful Hcy conjugation to GO, increasing negative surface charge.

Conclusions:

• Graphene interactions with thrombotic factors like Hcy are critical for biocompatibility.
• GO-Hcy conjugates enhance platelet activation, suggesting potential thrombogenicity.
• These findings guide the development of graphene-based materials with tailored hemostatic and thrombotic profiles.