A DFT study of Graphene as a drug carrier for gemcitabine anticancer drug

Abdulaziz A.M. Abahussain, S. Z.J. Zaidi*, M. H. Nazir, M. Raza, M. H. Nazir, S. Hassan

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Research is being carried out worldwide for possible treatment of cancer. Graphene has been studied as a drug carrier for various cancer-related drugs [1-2]. In the present work, we apply theoretical models to study the electrons interactions, thermodynamic properties, and solvent interaction of the drug-carrier configuration. The stability of graphene means that it can be a nanocarrier in the biological system. The simulations result shows that graphene provides a stable base, where gemcitabine is a highly dissolvable and reactive drug. The adsorption of gemcitabine on the graphene was physical. The drug carrier configuration formed a highly impactful drug-carrier design.

Original languageEnglish
Pages (from-to)234-239
Number of pages6
JournalJournal of New Materials for Electrochemical Systems
Issue number4
Publication statusPublished - 31 Dec 2022


  • density functional theory
  • drug delivery
  • gemcitabine
  • graphene


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