Molecular docking, DFT calculation and molecular dynamics simulation of Triazine-based covalent organic framework as a nanocarrier for delivering anti-cancer drug.

ABSTRACT: Covalent organic frameworks (COFs) have attracted attention as novel nanocarriers for anticancer drug delivery due to their properties such as large surface area, tunable porosity, and customizable surface capabilities. In this study, the absorption of imatinib (IMA) as an anticancer drug on a triazine-based COF was investigated through computational methods. Docking simulation was employed to identify potential binding sites and estimate the binding energy of imatinib on COF. The mean binding energy was calculated to be -6.43 kcal/mole, which is predominantly attributed to the π-π stacking interaction. Then, the most favorable complexes with good binding energies were selected for density functional theory (DFT) calculations. The calculations were performed using the ONIOM method in the p

SUBMITTER: Omidi M 

PROVIDER: S-EPMC12657944 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature