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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Elsevier
2025-10-01
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| Series: | Case Studies in Thermal Engineering |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214157X25010949 |
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| author | Mahboubeh Pishnamazi Kamal Y. Thajudeen Mohammed Muqtader Ahmed Saad Ali Alshehri |
| author_facet | Mahboubeh Pishnamazi Kamal Y. Thajudeen Mohammed Muqtader Ahmed Saad Ali Alshehri |
| author_sort | Mahboubeh Pishnamazi |
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| description | 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. |
| format | Article |
| id | doaj-art-f0df2fb9d3ea4de39d154ed7970ba430 |
| institution | Kabale University |
| issn | 2214-157X |
| language | English |
| publishDate | 2025-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Case Studies in Thermal Engineering |
| spelling | doaj-art-f0df2fb9d3ea4de39d154ed7970ba4302025-08-20T03:46:50ZengElsevierCase Studies in Thermal Engineering2214-157X2025-10-017410683410.1016/j.csite.2025.106834Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriersMahboubeh Pishnamazi0Kamal Y. Thajudeen1Mohammed Muqtader Ahmed2Saad Ali Alshehri3Institute of Research and Development, Duy Tan University, Da Nang, Viet Nam; School of Medicine and Pharmacy, Duy Tan University, Da Nang, Viet Nam; Corresponding author. Institute of Research and Development, Duy Tan University, Da Nang, Viet Nam.Department of Pharmacognosy, College of Pharmacy, King Khalid University, Abha, 62529, Saudi ArabiaDepartment of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, P.O. Box 173, AlKharj, 11942, Saudi ArabiaDepartment of Pharmacognosy, College of Pharmacy, King Khalid University, Abha, 62529, Saudi ArabiaThis 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.http://www.sciencedirect.com/science/article/pii/S2214157X25010949RibociclibZnO nanoparticlesPEGylationDFT simulationsDrug deliveryMolecular dynamics |
| spellingShingle | Mahboubeh Pishnamazi Kamal Y. Thajudeen Mohammed Muqtader Ahmed Saad Ali Alshehri Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers Case Studies in Thermal Engineering Ribociclib ZnO nanoparticles PEGylation DFT simulations Drug delivery Molecular dynamics |
| title | Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers |
| title_full | Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers |
| title_fullStr | Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers |
| title_full_unstemmed | Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers |
| title_short | Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers |
| title_sort | structural stability electronic and thermodynamic insights into ribociclib encapsulation in peg functionalized zno nanocarriers |
| topic | Ribociclib ZnO nanoparticles PEGylation DFT simulations Drug delivery Molecular dynamics |
| url | http://www.sciencedirect.com/science/article/pii/S2214157X25010949 |
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