DFT investigation of adsorption of pyrimidine derivatives on graphene oxide

Akbaş E.

Journal of ata-chem, vol.3, no.2, pp.32-38, 2023 (Peer-Reviewed Journal)

  • Publication Type: Article / Article
  • Volume: 3 Issue: 2
  • Publication Date: 2023
  • Journal Name: Journal of ata-chem
  • Journal Indexes: TR DİZİN (ULAKBİM)
  • Page Numbers: pp.32-38
  • Van Yüzüncü Yıl University Affiliated: Yes


Nanomaterials have been widely used in many fields such as electronics, biomedicine, cosmetics and food processing in recent years. These materials have an important place in the development of diagnosis, treatment and prevention techniques in the field of medicine. Graphene oxide (GO), an oxidized derivative of graphene, has recently been used in biotechnology and medicine for cancer therapy, drug delivery, and cellular imaging. GO, which is widely used in many fields, can be characterized by various physicochemical properties, including its nanoscale size, surface area and electric charge. In addition, the toxic effect of GO on living cells emerges as a factor limiting its use in the medical field. In general, it has been observed that the severity of the toxic effect of this nanomaterial varies depending on the route of administration and the dose applied. In recent years, intensive studies have been initiated on the use of graphene-based materials, especially in smart medicine and gene technology. In this study, the electronic properties of commercially available pyrimidine derivative compounds and their adsorption in the graphene oxide nanocage were calculated using density functional theory (DFT).