The quest of the most stable structure of a carboxyfullerene and its drug delivery limits: A DFT and QTAIM approach

Bağlayan Ö., PARLAK C., DİKMEN G., Alver Ö.

Computational and Theoretical Chemistry, vol.1221, 2023 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1221
  • Publication Date: 2023
  • Doi Number: 10.1016/j.comptc.2023.114036
  • Journal Name: Computational and Theoretical Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, INSPEC
  • Keywords: Carboxyfullerenes, DFT, 5-Fluorouracil, Molecular structure, QTAIM, Drug delivery
  • Eskisehir Osmangazi University Affiliated: Yes


Carboxyfullerenes have been widely used for medicinal applications. These classes of materials are known for their promising properties making them suitable for biological implementations. However, theoretical studies for the structural and electronic properties of these versatile carboxyl group attached nanocages seem rare. The definition of interaction points appears to require further enhancement. 5-Fluorouracil drug molecule is considered as the backbone of the most of chemotherapy regimens. Therefore, it deserves special attention. In this work, it was found that the interaction of carboxyl group occurs via adjacent carbon atoms on the hexagon of the surface of C60 and carboxyfullerenes might be suitable candidates for 5-Fluorouracil showing partially covalent interactions for possible drug delivery applications.