title: Mesoscale Simulations and Experimental Studies of pH-Sensitive Micelles for Controlled Drug Delivery.
abstract: The microstructures of doxorubicin-loaded micelles prepared from block polymers His(x)Lys10 (x = 0, 5, 10) conjugated with docosahexaenoic acid (DHA) are investigated under different pH conditions, using dissipative particle dynamics (DPD) simulations. The conformation of micelles and the DOX distributions in micelles were obviously influenced by pH values and the length of the histidine segment. At pH >6.0, the micelles self-assembled from the polymers were dense and compact. The drugs were entrapped well within the micellar core. The particle size increases as the histidine length increases. With the decrease of pH value to be lower than 6.0, there was no distinct difference for the micelles self-assembled from the polymer without histidine residues. However, the micelles prepared from the polymers with histidine residues shows a structural transformation from dense to swollen conformation, leading to an increased particle size from 10.3 to 14.5 DPD units for DHD-His10Lys10 micelles. This structural transformation of micelles can accelerate the DOX release from micelles under lower pH conditions. The in vitro drug release from micelles is accelerated by the decrease of pH value from 7.4 (physiological environment) to 5.0 (lysosomal environment). The integration of simulation and experiments might be a valuable method for the optimization and design of biomaterials for drug delivery with desired properties.
authors.affiliation: Beijing Laboratory of Biomedical Materials, College of Materials Science and Engineering, Beijing University of Chemical Technology , Beijing, 100029, People's Republic of China.|School of Chemical Engineering, Xiangtan University , Xiangtan 411105, People's Republic of 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, People's Republic of China.
authors.forename: Qiu Yu
authors.initials: QY
authors.lastname: Li
authors.affiliation: Beijing Laboratory of Biomedical Materials, College of Materials Science and Engineering, Beijing University of Chemical Technology , Beijing, 100029, People's Republic of China.
authors.forename: Xu Bo
authors.initials: XB
authors.lastname: Liu
authors.affiliation: CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, National Center for Nanoscience and Technology of China , Beijing 100190, People's Republic of China.
authors.forename: Can Yang
authors.initials: CY
authors.lastname: Zhang
authors.affiliation: School of Chemical Engineering, Xiangtan University , Xiangtan 411105, People's Republic of China.
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, People's Republic of China.
authors.forename: Xin Dong
authors.initials: XD
authors.lastname: Guo
mesh_terms: D003198:Computer Simulation; D003692:Delayed-Action Preparations; D004281:Docosahexaenoic Acids / Q000737:chemistry; D004317:Doxorubicin / Q000494:pharmacology; D016503:Drug Delivery Systems; D065546:Drug Liberation; D006863:Hydrogen-Ion Concentration; D007700:Kinetics; D008823:Micelles; D010455:Peptides / Q000737:chemistry; D011108:Polymers / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D003692:Delayed-Action Preparations; D008823:Micelles; D010455:Peptides; D011108:Polymers; D014867:Water; D004281:Docosahexaenoic Acids; D004317:Doxorubicin
keywords: dissipative particle dynamics simulation; drug delivery; drug distribution; drug release; pH-sensitive micelle