The quest of the most stable structure of a carboxyfullerene and its drug delivery limits: A DFT and QTAIM approach
Küçük Resim Yok
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 co-valent interactions for possible drug delivery applications.
Açıklama
Anahtar Kelimeler
Carboxyfullerenes, DFT, 5-Fluorouracil, Molecular structure, QTAIM, Drug delivery, Fullerenes, Fluorouracil, Nanotubes, Atoms
Kaynak
Computational and Theoretical Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
1221
