Mesoscopic simulation studies on the formation mechanism of drug loaded polymeric micelles

Yan Wang; Dan Dan Zhu; Jian Zhou; Qi Lei Wang; Can Yang Zhang; Yue Jin Liu; Zhi Min Wu; Xin Dong Guo

doi:10.1016/j.colsurfb.2015.09.049

Mesoscopic simulation studies on the formation mechanism of drug loaded polymeric micelles

Colloids Surf B Biointerfaces. 2015 Dec 1:136:536-44. doi: 10.1016/j.colsurfb.2015.09.049. Epub 2015 Sep 30.

Authors

Yan Wang¹, Dan Dan Zhu², Jian Zhou³, Qi Lei Wang², Can Yang Zhang⁴, Yue Jin Liu³, Zhi Min Wu⁵, Xin Dong Guo⁶

Affiliations

¹ 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.
² Beijing Laboratory of Biomedical Materials, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, PR China.
³ School of Chemical Engineering, Xiangtan University, Xiangtan 411105, PR China.
⁴ CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, National Center for Nanoscience and Technology of China, Beijing 100190, PR China.
⁵ School of Chemical Engineering, Xiangtan University, Xiangtan 411105, PR China. Electronic address: xdwuzm@xtu.edu.c.
⁶ 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.

PMID: 26454543
DOI: 10.1016/j.colsurfb.2015.09.049

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.

Keywords: Dissipative particle dynamics; Drug delivery; Micelle.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Docosahexaenoic Acids / administration & dosage
Doxorubicin / administration & dosage
Micelles*
Polymers*

Substances

Micelles
Polymers
Docosahexaenoic Acids
Doxorubicin