From Molecular Interactions to Nanocarrier Design: Coarse-Grained Modeling of PEG Self-Assembly and Hindsiilactone Encapsulation.

ABSTRACT: Polyethylene glycol (PEG)-based nanocarriers represent a promising strategy for delivering hydrophobic natural products like Hindsiilactone A (HINA), yet the molecular mechanisms governing polymer-drug interactions and optimal formulation parameters remain poorly understood. This study establishes quantitative design principles for PEG-based nanocarriers through a systematic molecular dynamics investigation of concentration-dependent assembly mechanisms. Martini 3 coarse-grained models were validated against all-atom simulations, achieving structural accuracy while enabling large-scale nanocarrier studies. Comprehensive analysis of PEG-HINA systems reveals distinct mechanistic regimes: optimal encapsulation efficiency (70-76%) occurs at low concentrations with compact particle sizes (8.4-9

SUBMITTER: Ho TH 

PROVIDER: S-EPMC12814515 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature