Molecular Simulations of 6-Gingerol Loading on Graphene and Graphene Oxide for Drug Delivery Applications

M. Ali Al-Akhras, Basmah Odat, Venkatesha Narayanaswamy, Marwan Suleiman Mousa, Bashar Issa, Mutawakil Obeidat, Imaddin A. Al-Omari, Ihab M. Obaidat*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Loading of the anti-cancer drug 6-gingerol on graphene, graphene oxide, and Fe3O4 nanocarriers is investigated using Monte Carlo (MC) adsorption locator simulations in the gases phase. Molecular dynamics (MD) simulations are used in aqueous medium and neutral pH for the adsorption of 6-gingerol. In this study, the 6-gingerol loading ability of graphene oxide is studied as a function of the oxidation extent of graphene oxide (GO), and the effect of functional groups on drug loading properties is investigated. MC adsorption locator energy calculations which were done in a gaseous space, indicate that the 6-gingerol molecule prefers to be adsorbed at the less oxidized sites of the graphene oxide framework. The linear hydrophobic chain of the 6-gingerol molecule prefers to bind to the aromatic region of graphene oxide. In contrast, it has the least affinity for the Fe3O4 nanoparticle surface, which is indicated by the adsorption energies. The MD simulations were carried out in an aqueous medium under neutral pH. To determine the nature of the 6-gingerol attachment and release in the aqueous medium, radial distribution functions (RDF) were obtained from MD simulations. The RDF values suggest that the physical distance of separation depends on the oxidation extent of the graphene oxide. The MD presented in this study will help in fine-tuning nanocarrier synthetic methods for gingerol delivery applications.

Original languageEnglish
Article number258
JournalBiointerface Research in Applied Chemistry
Volume13
Issue number3
DOIs
Publication statusPublished - Jun 15 2023

Keywords

  • 6-gingerol
  • drug loading
  • graphene oxide
  • molecular dynamics
  • Monte Carlo simulations

ASJC Scopus subject areas

  • Biotechnology
  • Biochemistry
  • Molecular Medicine
  • Molecular Biology

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