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01-09-2015 | Issue 3/2015

Advances in Manufacturing 3/2015

Binding and conformation of dendrimer-based drug delivery systems: a molecular dynamics study

Journal:
Advances in Manufacturing > Issue 3/2015
Authors:
Fa-Da Zhang, Yi Liu, Jing-Cheng Xu, Sheng-Juan Li, Xiu-Nan Wang, Yue Sun, Xin-Luo Zhao
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Electronic supplementary material

The online version of this article (doi:10.​1007/​s40436-015-0120-7) contains supplementary material, which is available to authorized users.

Abstract

All atomistic molecular dynamics simulations were performed on poly (amidoamine) (PAMAM) dendrimers that compound non-covalently with anticancer drug molecules including DOX, MTX, CE6, and SN38. The binding energies as well as their associated interaction energies and deformation energies were combined to evaluate the relative binding strength among drug, PAMAM, and PEG chains. We find that the deformation of dendrimers due to drug loading plays a crucial role in the drug binding. It is energetically favorable for the drug molecules to bind with PAMAM while the drugs bind with PEG metastable chains via kinetic confinement. Surface PEGylation helps dendrimers to accommodate more drug molecules with greater strength without inducing too much expansion. This work indicates that tuning the functionalized terminal groups of dendrimers is critical to design efficient dendrimer-based drug delivery systems.

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