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Nanoformulation-by-design: an experimental and molecular dynamics study for polymer coated drug nanoparticles

Styliari, Ioanna Danai; Taresco, Vincenzo; Theophilus, Andrew; Alexander, Cameron; Garnett, Martin; Laughton, Charles


Ioanna Danai Styliari

Andrew Theophilus

Martin Garnett

Professor of Computational Pharmaceutical Science


© The Royal Society of Chemistry 2020. The formulation of drug compounds into nanoparticles has many potential advantages in enhancing bioavailability and improving therapeutic efficacy. However, few drug molecules will assemble into stable, well-defined nanoparticulate structures. Amphiphilic polymer coatings are able to stabilise nanoparticles, imparting defined surface properties for many possible drug delivery applications. In the present article we explore, both experimentally andin silico, a potential methodology to coat drug nanoparticles with an amphiphilic co-polymer. Monomethoxy polyethylene glycol-polycaprolactone (mPEG-b-PCL) diblock copolymers with different mPEG lengths (Mw350, 550, 750 and 2000), designed to give different levels of colloidal stability, were used to coat the surface of indomethacin nanoparticles. Polymer coating was achieved by a flow nanoprecipitation method that demonstrated excellent batch-to-batch reproducibility and resulted in nanoparticles with high drug loadings (up to 78%). At the same time, in order to understand this modified nanoprecipitation method at an atomistic level, large-scale all-atom molecular dynamics simulations were performed in parallel using the GROMOS53a6 forcefield parameters. It was observed that the mPEG-b-PCL chains act synergistically with the acetone molecules to dissolve the indomethacin nanoparticle while after the removal of the acetone molecules (mimicking the evaporation of the organic solvent) a polymer-drug nanoparticle was formed (yield 99%). This work could facilitate the development of more efficient methodologies for producing nanoparticles of hydrophobic drugs coated with amphiphilic polymers. The atomistic insight from the MD simulations in tandem with the data from the drug encapsulation experiments thus leads the way to ananoformulation-by-designapproach for therapeutic nanoparticles.


Styliari, I. D., Taresco, V., Theophilus, A., Alexander, C., Garnett, M., & Laughton, C. (2020). Nanoformulation-by-design: an experimental and molecular dynamics study for polymer coated drug nanoparticles. RSC Advances, 10(33), 19521-19533.

Journal Article Type Article
Acceptance Date Apr 8, 2020
Online Publication Date May 21, 2020
Publication Date May 21, 2020
Deposit Date Apr 29, 2020
Publicly Available Date May 21, 2020
Journal RSC Advances (Deleted)
Print ISSN 2046-2069
Electronic ISSN 2046-2069
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 10
Issue 33
Pages 19521-19533
Public URL
Publisher URL!divAbstract


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