A simulation study on drug delivery system based on stimuli-responsivelinear copolymer nanoparticles containing drug: Effect of molecular weighton drug release behavior and diffusion coefficient

This work investigates the effect of molecular weight of dual-stimuli responsive nanoparticlescomposed of doxorubicin (DOX)-loaded linear copolymers based on poly (ε-caprolactone)-block-(2-(dimethylamino)ethyl methacrylate)-block-(N-isopropyl acrylamide)] (L-PCL-b-PDMAEMA-b-PNIPAAm) on drug release behavior by using coarse-grained molecular dynamics simulation (CGMD).In this regard, some physicochemical properties, such as drug/copolymer interactions and thediffusion coefficient of DOX in the release environment, using Mean-Square Displacement (MSD)and Radial Distribution Function (RDF), are acquired. According to the simulation results, thecopolymer encompassing the degree of polymerization, 200, for each block shows superior drugrelease performance at a temperature of 318 K and pH 5.5.

A simulation study on drug delivery system based on stimuli-responsivelinear copolymer nanoparticles containing drug: Effect of molecular weighton drug release behavior and diffusion coefficient Keywords:

Molecular dynamics simulation , Nanoparticle , Dual stimuli-responsive , Drug release