Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers
This study employs a comprehensive computational approach to investigate the encapsulation of Ribociclib (Ribo) within polyethylene glycol (PEG)-functionalized zinc oxide (ZnO) nanoparticles (NPs) for targeted drug delivery applications. Using density functional theory (DFT) and molecular dynamics (...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-10-01
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| Series: | Case Studies in Thermal Engineering |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214157X25010949 |
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| Summary: | This study employs a comprehensive computational approach to investigate the encapsulation of Ribociclib (Ribo) within polyethylene glycol (PEG)-functionalized zinc oxide (ZnO) nanoparticles (NPs) for targeted drug delivery applications. Using density functional theory (DFT) and molecular dynamics (MD) simulations, we characterize two stable configurations (I and II) of the Ribo@ZnO@PEG hybrid system, evaluating their structural, electronic, and thermodynamic properties. Configuration II demonstrates superior binding affinity, with an adsorption energy of −0.88 eV compared to −0.76 eV for Configuration I, attributed to optimized interfacial interactions, including dual Zn-O coordination (2.1–2.3 Å) and multiple hydrogen bonds (2.7–2.9 Å). Electronic structure analysis reveals a reduced energy gap (3.15 eV vs. 3.30 eV) and enhanced charge transfer in Configuration II, supported by a higher dipole moment (7.0 D vs. 6.6 D) and increased electrophilicity (7.36 eV vs. 7.10 eV). Optical absorption spectra confirm strong electronic coupling, with Configuration II exhibiting distinct charge-transfer bands at 340–361 nm. MD simulations highlight Configuration II's structural stability, evidenced by lower RMSD fluctuations (1.5 Å vs. 2.1 Å) and consistent charge distribution (±0.02 e vs. ±0.05 e). Thermodynamic profiling reveals prolonged drug release kinetics for Configuration II (τ = 280 s vs. 150 s), aligned with its stronger binding (ΔG = −0.40 eV, ΔH = −0.45 eV). These findings establish Configuration II as the optimal formulation, combining enhanced stability, controlled release, and biocompatibility, while providing a computational framework for rational design of nanocarrier-based drug delivery systems. |
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| ISSN: | 2214-157X |