Author(s):
1. Dušica Krunić, Univerzitet u Novom Sadu, Prirodno-matematički fakultet, Departman za fiziku, 21000 Novi Sad, Srbija, Serbia
2. Andrijana Bilić, 1Univerzitet u Novom Sadu, Prirodno-matematički fakultet, Departman za hemiju, biohemiju i zaštitu ž, Serbia
3. Svetlana Pelemiš, Faculty of Technology - University of East Sarajevo, Republic of Srpska, Bosnia and Herzegovina
4. Sanja Armaković, Univerzitet u Novom Sadu, Prirodno-matematički fakultet, Departman za fiziku, Serbia
5. Stevan Armaković, Serbia

Abstract:
Carvedilol is used for the treatment of cardiovascular diseases and belongs to the group of most commonly used drugs. However, carvedilol is characterized by low solubility and bioavailability. Addressing these limitations would represent a significant advancement in the field of medicine. Nanocones can interact strongly with biological molecules due to their shape, enabling efficient drug delivery to specific sites within the organism. In this work, using extended tight binding (xTB), density functional theory (DFT), and symmetry-adapted perturbation theory (SAPT) simulations, a computational analysis of the interactions of a –COOH functionalized carbon nanocone with the drug carvedilol is presented. Detailed analysis of these interactions contributes to the development of a new model for drug delivery.

Key words:
adsorption,β-blockers,drug delivery,DFT,SAPT0

Thematic field:
SYMPOSIUM B - Biomaterials and nanomedicine

Date of abstract submission:
30.06.2025.

Conference:
Contemporary Materials 2025 - Savremeni Materijali

Applied paper from author