Molecular simulation of curcumin loading on graphene and graphene oxide for drug delivery applications

Venkatesha Narayanaswamy, Sulaiman Alaabed, Bashar Issa, M. Ali Al-Akhras, Ihab M. Obaidat

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


Curcumin loading capacity of polyethylene glycol (PEG) functionalized graphene and graphene oxides are investigated using molecular dynamics and Monte Carlo (MC) adsorption locator simulations. These simulation methods were performed as a function of oxidation extent to study the effect of functional groups on curcumin loading and release properties. Adsorption locator energy calculations suggest that the curcumin drug molecule prefers to adsorb at the less oxidized sites of graphene oxide. One of the phenolic rings of curcumin drug prefers to have a planar interaction with graphene and graphene oxide framework due to the pi-pi interaction. Molecular dynamic studies are conducted in aqueous medium under neutral pH. Mean square displacement and radial distribution functions are obtained to determine the nature of the curcumin attachment and release in aqueous medium. The molecular simulations show that separation distance of the curcumin molecule from GO sheet is 4.4 Å. The molecular simulations presented in this work will help to design new synthetic methods of nanocarriers for curcumin delivery applications.

Original languageEnglish
Pages (from-to)161-168
Number of pages8
JournalCurrent Chemistry Letters
Issue number3
Publication statusPublished - 2021


  • Drug delivery
  • Graphene oxide
  • Molecular dynamics
  • Monte carlo adsorption locator
  • pi-pi interaction

ASJC Scopus subject areas

  • General Chemistry


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