Chem. J. Chinese Universities ›› 2015, Vol. 36 ›› Issue (6): 1156.doi: 10.7503/cjcu20150050

• Physical Chemistry • Previous Articles     Next Articles

Molecular Dynamics Study on Binding Strength and Conformation of Dendrimer-based Drug Delivery Systems

ZHANG Fada1,2, LIU Yi2,3,*(), XU Jingcheng2, LI Shengjuan2, WANG Xiunan1,2, SUN Yue2, ZHAO Xinluo3   

  1. 1. School of Energy & Power Engineering, 2. School of Materials Science and Engineering,University of Shanghai for Science and Technology, Shanghai 200093, China
    3.Department of Physics, Shanghai University, Shanghai 200444, China
  • Received:2015-01-16 Online:2015-06-10 Published:2015-05-22
  • Contact: LIU Yi E-mail:yiliu@shu.edu.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.51202137, 61240054, 11274222), the “Shanghai Pujiang Talent” Program, China(No.12PJ1406500), the Shanghai High-tech Area of Innovative Science and Technology, China(No.14521100602), the Key Program of Innovative Scientific Research, China(No.14ZZ130), the Key Laboratory of Advanced Metal-based Electrical Power Materials, the Education Commission of Shanghai Municipality and the State Key Laboratory of Heavy Oil Processing, China University of Petroleum, China(No;SKLOP201402001)

Abstract:

We carried out all atomistic molecular dynamics simulations on poly(amidoamine)(PAMAM) dendrimer-based drug-delivery systems where PAMAMs bind non-covalently with four types of anticancer drug molecules including CE6, DOX, MTX, and SN38, respectively. We focus on the study of binding strength, size, and drug diffusion behavior of the complex systems influenced by the number and types of drug molecules as well as the generation(G0—G2) and surface PEGlyation of PAMAM. The simulations show that the deformation of PAMAMs themselves contributes significantly to the strength of drug-PAMAM binding. Multiple drug loading expands PAMAM dendrimers significantly but affects barely the sizes of PEGlyated PAMAM. The surface PEGlyation of PAMAM allows encompassing more drug molecules with stronger binding strength, thus increasing the efficiency of drug loading and retention time. This research provides theoretical evidence for designing novel dendrimer-based drug delivery systems.

Key words: Dendrimer, Poly(amidoamine), PEGlytion, Anticancer drug, Drug delivery system, Molecular dynamics simulation

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