On the Use of Polymeric Micelles for Low Molecular Weight Drug Delivery: A Coarse-Grained Molecular Dynamics Simulation

Tuan Nguyen*, Isaac Pincus, Simon Biggs

School of Chemical Engineering, The University of Queensland, QLD, Australia

Polymeric nanoparticles, including micelles with a core-shell structure formed by amphiphilic block copolymers, have often been used to enhance stability, solubility, and transport properties, for drug and other bioactive molecules. The hydrophobic core is conventionally used to accommodate poorly water-soluble drug molecules via physical incorporation or chemical conjugation; while, the corona dictates the micelle’s hydrophilicity, charge, and valency, which, in turn, determines the interaction of the whole structure with surrounding environment. Due to geometrical constraints of packing polymer chains into a spherical cavity, current polymeric micelles cannot be used to effectively deliver low molecular weight drug molecules. Here we show how a rational design of novel hydrophilic blocks is needed to make progress on this challenge. Our simulations, using coarse-grained molecular dynamics (CG-MD), provide a detailed molecular-scale picture for the packing of amphiphilic block copolymers with a novel architecture into the core-shell structures. Information about the loading and partitioning of bioactive molecules within the micelles is also obtained.

Biographic Details

Title: Dr

Affiliation, Country: School of Chemical Engineering, The University of Queensland

Phone: +61 7 334 63849     E-mail: tuan.a.h.nguyen@uq.edu.au

Research interests: Colloid and Interface science, and their practical applications in various disciplinary and interdisciplinary contexts