Predicting drug loading in PLA-PEG nanoparticles

Publication date: 30 June 2017 Source:International Journal of Pharmaceutics, Volume 526, Issues 1–2 Author(s): M. Meunier, A. Goupil, P. Lienard Polymer nanoparticles present advantageous physical and biopharmaceutical properties as drug delivery systems compared to conventional liquid formulations. Active pharmaceutical ingredients (APIs) are often hydrophobic, thus not soluble in conventional liquid delivery. Encapsulating the drugs in polymer nanoparticles can improve their pharmacological and bio-distribution properties, preventing rapid clearance from the bloodstream. Such nanoparticles are commonly made of non-toxic amphiphilic self-assembling block copolymers where the core (poly-[d,l-lactic acid] or PLA) serves as a reservoir for the API and the external part (Poly-(Ethylene-Glycol) or PEG) serves as a stealth corona to avoid capture by macrophage. The present study aims to predict the drug affinity for PLA-PEG nanoparticles and their effective drug loading using in silico tools in order to virtually screen potential drugs for non-covalent encapsulation applications. To that end, different simulation methods such as molecular dynamics and Monte-Carlo have been used to estimate the binding of actives on model polymer surfaces. Initially, the methods and models are validated against a series of pigments molecules for which experimental data exist. The drug affinity for the core of the nanoparticles is estimated using a Monte-Carlo “docking” method. Drug misc...
Source: International Journal of Pharmaceutics - Category: Drugs & Pharmacology Source Type: research