466234 Dissipative Particle Dynamics Studies of pH-Sensitive Tri-Block Copolymer Containing Zwitterionic Sulfobetaine As a Novel Anti-Cancer Drug Carrier

Thursday, November 17, 2016: 3:51 PM
Golden Gate 4 (Hilton San Francisco Union Square)
Jian Zhou, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, China

Dissipative particle dynamics (DPD) simulations were performed to study the microstructures and doxorubicin (DOX) loading/releasing in pH-sensitive amphiphilic triblock copolymer, composed of biodegradable hydrophobic poly(ε-caprolactone) (PCL), pH-sensitive poly (diethylaminoethyl methacrylate) (PDEA) and hydrophilic poly (sulfobetaine methacrylate) (PSBMA) / poly (ethylene glycol methacrylate) (PEGMA). Simulation results show that both PCL-PDEA-PSBMA and PCL-PDEA- PEGMA system would self-assemble into core-shell-corona micelles; with increasing copolymer concentration from 10% to 50% under the mass ratio of copolymer to drug as 10:3, the morphologies formed by PCL-PDEA-PSBMA and DOX remains spherical micelles even though adhesion at a certain direction is observed at high concentration, but PCL-PDEA-PEGMA undergoes the transition from spherical to cylindrical and finally to lamellar micelles. Though both two copolymer systems can self-assemble into core-shell-corona micelles under a proper condition, the inner structures are quite different. The shell layers formed by PEGMA micelles are inhomogeneous in size due to the amphiphilicity of PEG; while shell layers in PCL-PDEA-PSBMA micelles are homogenous because of strong hydrophilicity of the zwitterionic PCB. The phenomenon indicates that PSBMA is more stable than PEGMA. In particular, the micelles exhibit pH dependency as a result of the protonation of the PDEA block,resulting in the instantaneous releasing of DOX. What’s more, the releasing process follows the swelling-demicellization-releasing mechanism. In order to moderate the micelle’s drug loading efficiency, in vivo stability and drug release effect, PCL-PDEA-PSBMA/PEGMA copolymer with the block ratio at 20:20:20, while the concentration remains 10% and DOX remains 3% is considered to be the best. The integration of simulation might be a valuable method for the optimization and design of biomaterials for drug delivery with desired properties.

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See more of this Session: Modeling of Biomaterials
See more of this Group/Topical: Materials Engineering and Sciences Division