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

Abhishek Ramachandra Panigrahi1, Ritika Yadav1, Rimika Roy1

  • 1Department of Zoology, School of Basic Sciences, Central University of Punjab, Ghudda, Bathinda, Punjab 151401, India.

ACS Applied Bio Materials
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Summary

Graphene oxide (GO) interacts strongly with homocysteine (Hcy), promoting blood platelet activation. This interaction is crucial for designing safer graphene materials for biomedical applications, impacting hemostasis and thrombotic risk.

Keywords:
density functional theorygraphene oxidehomocysteineplateletthrombosis

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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.