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<p>In this study, the noncovalent graft copolymer, abbreviated as PEG-β-CD/PLA-FER, is constructed by the host-guest interactions between polyethylene glycol (PEG) and beta-cyclodextrin (β-CD) and poly (L-lactide) (PLA) terminated ferrocene (FER). The Molecular dynamics (MD) and MMPBSA calculations are employed to evaluate the micellization process, the effect of external electrical field (EF) on the micellar structure, self-assembly dynamics, and drug loading/release behavior. Also, to investigate the adsorption and penetration of drug-nanocarrier complex into the cell membrane, steered molecular dynamics simulation (SMD) is carried out. It is found that the electrostatic and H-bonding interactions act as the principal interactions for the micelle formation procedure. It is shown that the EF acts a role as an actuating force in the reversible aggregation/disaggregation of the micellar complex. Furthermore, the mechanical details of the melphalan (MEL) and thalidomide (THA) drugs loading/release on these polymeric micelles are investigated. Our results reveal the encapsulation efficiency of the MEL is higher than THI as is confirmed by the calculated total energies (E<sub>tot</sub>=-213.64 vs. -44.76&#xa0;kJ/mol). The SMD simulations demonstrated a reduction in the distance between the DDS2 and the cell membrane. The MMPBSA approach showed more binding free energy (ΔG<sub>bind</sub>= -13.57&#xa0;kcal/mol) for the miceller system under an external EF of -1&#xa0;V/nm. Overall, the PEG‑β‑CD/PLA‑FER micelle demonstrates promising potential as an EF‑responsive drug delivery system, offering improved drug encapsulation.</p>

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Electrical field-responsive micelles based on orthogonal assembly of two homopolymers and its application in drug delivery

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月22日

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  • Mohammadreza Moetamedi,
  • Farzaneh Farzad,
  • Leila Razavi

摘要

In this study, the noncovalent graft copolymer, abbreviated as PEG-β-CD/PLA-FER, is constructed by the host-guest interactions between polyethylene glycol (PEG) and beta-cyclodextrin (β-CD) and poly (L-lactide) (PLA) terminated ferrocene (FER). The Molecular dynamics (MD) and MMPBSA calculations are employed to evaluate the micellization process, the effect of external electrical field (EF) on the micellar structure, self-assembly dynamics, and drug loading/release behavior. Also, to investigate the adsorption and penetration of drug-nanocarrier complex into the cell membrane, steered molecular dynamics simulation (SMD) is carried out. It is found that the electrostatic and H-bonding interactions act as the principal interactions for the micelle formation procedure. It is shown that the EF acts a role as an actuating force in the reversible aggregation/disaggregation of the micellar complex. Furthermore, the mechanical details of the melphalan (MEL) and thalidomide (THA) drugs loading/release on these polymeric micelles are investigated. Our results reveal the encapsulation efficiency of the MEL is higher than THI as is confirmed by the calculated total energies (Etot=-213.64 vs. -44.76 kJ/mol). The SMD simulations demonstrated a reduction in the distance between the DDS2 and the cell membrane. The MMPBSA approach showed more binding free energy (ΔGbind= -13.57 kcal/mol) for the miceller system under an external EF of -1 V/nm. Overall, the PEG‑β‑CD/PLA‑FER micelle demonstrates promising potential as an EF‑responsive drug delivery system, offering improved drug encapsulation.