title: Mesoscopic simulation studies on the formation mechanism of drug loaded polymeric micelles.
abstract: In this work, the formation of polymeric micelles as drug delivery vehicles in an aqueous environment is investigated by dissipative particle dynamics (DPD) simulations. Doxorubicin (DOX) is selected as the model drug, whereas docosahexaenoic acid (DHA) conjugated His10Lys10 (DHA-His10Lys10) as the drug carrier. It is shown from DPD simulation that drug molecules and DHA-His10Lys10 molecules could aggregate and form micelles under a defined composition recipe; drug molecules are homogeneously distributed inside the carrier matrix, on whose surface the stabilizer lysine segments are absorbed. Under different compositions of drug and water, aggregate morphologies of polymeric micelles are observed as spherical, columnar, and lamellar structures. We finally proposed the formation mechanism of drug loaded polymeric micelles and apply it in practice by analyzing the simulated phenomena. All the results can effectively guide the experimental preparation of drug delivery system with desired properties or explore a novel polymeric micelle with high performance.
authors.affiliation: School of Chemical Engineering, Xiangtan University, Xiangtan 411105, PR China; Beijing Laboratory of Biomedical Materials, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, PR China.
authors.forename: Yan
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Beijing Laboratory of Biomedical Materials, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, PR China.
authors.forename: Dan Dan
authors.initials: DD
authors.lastname: Zhu
authors.affiliation: School of Chemical Engineering, Xiangtan University, Xiangtan 411105, PR China.
authors.forename: Jian
authors.initials: J
authors.lastname: Zhou
authors.affiliation: Beijing Laboratory of Biomedical Materials, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, PR China.
authors.forename: Qi Lei
authors.initials: QL
authors.lastname: Wang
authors.affiliation: CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, National Center for Nanoscience and Technology of China, Beijing 100190, PR China.
authors.forename: Can Yang
authors.initials: CY
authors.lastname: Zhang
authors.affiliation: School of Chemical Engineering, Xiangtan University, Xiangtan 411105, PR China.
authors.forename: Yue Jin
authors.initials: YJ
authors.lastname: Liu
authors.affiliation: School of Chemical Engineering, Xiangtan University, Xiangtan 411105, PR China. Electronic address: xdwuzm@xtu.edu.c.
authors.forename: Zhi Min
authors.initials: ZM
authors.lastname: Wu
authors.affiliation: Beijing Laboratory of Biomedical Materials, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, PR China. Electronic address: xdguo@buct.edu.cn.
authors.forename: Xin Dong
authors.initials: XD
authors.lastname: Guo
mesh_terms: D004281:Docosahexaenoic Acids / Q000008:administration & dosage; D004317:Doxorubicin / Q000008:administration & dosage; D008823:Micelles; D011108:Polymers
chemical_list: D008823:Micelles; D011108:Polymers; D004281:Docosahexaenoic Acids; D004317:Doxorubicin
keywords: Dissipative particle dynamics; Drug delivery; Micelle