Ribociclib Encapsulation in PEG-Functionalized ZnO Nanocarriers for Targeted Delivery
Pishnamazi M, et al. Case Studies in Thermal Engineering, 2025, 74, 106834.
A computational study explored the encapsulation of Ribociclib (Ribo) within polyethylene glycol (PEG)-functionalized zinc oxide (ZnO) nanoparticles to enhance drug delivery efficiency. Density functional theory (DFT) calculations and molecular dynamics (MD) simulations were employed to assess structural, electronic, and thermodynamic properties. Two stable configurations were identified, with Configuration II showing superior performance due to dual Zn-O coordination bonds (2.1-2.3 Å) and multiple hydrogen bonds (2.7-2.9 Å). Electronic structure analysis demonstrated a narrower energy gap (3.15 eV), increased dipole moment, and stronger charge transfer, while optical absorption spectra confirmed robust electronic coupling at 340-361 nm. MD simulations revealed higher structural stability with reduced RMSD fluctuations (1.5 Å) and consistent charge distribution. Thermodynamic profiling further supported Configuration II's prolonged release kinetics (τ = 280 s), establishing it as an optimal nanocarrier formulation for Ribociclib delivery.