title: Computer simulations on the pH-sensitive tri-block copolymer containing zwitterionic sulfobetaine as a novel anti-cancer drug carrier.
abstract: In this work, dissipative particle dynamics (DPD) simulations were performed to study the self-assembled microstructures and doxorubicin (DOX) loading/release properties of pH-sensitive amphiphilic triblock copolymer: poly(ε-caprolactone)-b-poly(diethylaminoethyl methacrylate)-b-poly(sulfobetaine methacrylate) or poly (ethylene glycol methacrylate) (PCL-PDEA-PSBMA/PEGMA). Our results show that both copolymers can self-assemble into core-shell-corona micelles in aqueous environment. However, the corona structures are quite different for the two copolymer micelles. The shell layers formed by PEGMA have heterogeneous sizes while the shell layers in PCL-PDEA-PSBMA micelles are homogenous. This is mainly attributed to the stronger hydrophilicity of PSBMA than PEGMA. As the mole concentration of copolymer is increased from 10% to 50%, the microstructures formed by PCL-PDEA-PSBMA and DOX remains spherical micelles whereas PCL-PDEA-PEGMA undergoes structural transition from spherical to cylindrical and finally to lamellar micelles. Interestingly, the studied micelles have a pH-responsive drug release property, owing to the protonation of the PDEA block. The drug release process follows a "swelling-demicellization-release" mode. The multi-scale simulations demonstrate an avenue to the optimal design of nanomaterials for drug delivery with desired properties.
authors.affiliation: School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, Guangdong, China.
authors.forename: Wenfeng
authors.initials: W
authors.lastname: Min
authors.affiliation: School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, Guangdong, China.
authors.forename: Daohui
authors.initials: D
authors.lastname: Zhao
authors.affiliation: School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, Guangdong, China.
authors.forename: Xuebo
authors.initials: X
authors.lastname: Quan
authors.affiliation: School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, Guangdong, China.
authors.forename: Delin
authors.initials: D
authors.lastname: Sun
authors.affiliation: School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, Guangdong, China.
authors.forename: Libo
authors.initials: L
authors.lastname: Li
authors.affiliation: School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, Guangdong, China. Electronic address: jianzhou@scut.edu.cn.
authors.forename: Jian
authors.initials: J
authors.lastname: Zhou
mesh_terms: D016588:Anticarcinogenic Agents / Q000737:chemistry; D001622:Betaine / Q000031:analogs & derivatives* / Q000737:chemistry; D003198:Computer Simulation; D004317:Doxorubicin / Q000737:chemistry; D004337:Drug Carriers / Q000737:chemistry*; D006863:Hydrogen-Ion Concentration; D008823:Micelles; D011108:Polymers / Q000737:chemistry*
chemical_list: D016588:Anticarcinogenic Agents; D004337:Drug Carriers; D008823:Micelles; D011108:Polymers; D001622:Betaine; D004317:Doxorubicin; C483727:sulfobetaine
keywords: Computer simulation; Dissipative particle dynamics; Drug delivery; Self-assemble; Zwitterionic polymer; pH-sensitive