Premium
Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silic o predictions and experimental verification
Author(s) -
Erlebach Andreas,
Ott Timm,
Otzen Christoph,
Schubert Stephanie,
Czaplewska Justyna,
Schubert Ulrich S.,
Sierka Marek
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24449
Subject(s) - compatibility (geochemistry) , copolymer , nanoparticle , solubility , ethylene glycol , molecular dynamics , pyrene , polymer , materials science , chemistry , nanotechnology , computational chemistry , organic chemistry , composite material
Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial‐and‐error approach is cumbersome and time‐consuming. Here, an approach based on molecular dynamics (MD) simulations and the Flory–Huggins theory is proposed for rapid prediction of thermodynamic compatibility between active species and copolymers comprising hydrophilic and hydrophobic segments. In contrast to similar methods, our approach offers high computational efficiency by employing MD simulations that avoid explicit consideration of the actual copolymer chains. The accuracy of the method is demonstrated for compatibility predictions between pyrene and nile red as model dyes as well as indomethacin as model drug and copolymers containing blocks of poly(ethylene glycol) and poly(lactic acid) in different ratios. The results of the simulations are directly verified by comparison with the observed encapsulation efficiency of nanoparticles prepared by nanoprecipitation. © 2016 Wiley Periodicals, Inc.