Nanotech 2010

Elucidating the molecular conformation of a polymeric cancer therapeutic: a coarse-grained modeling study

L.X. Peng, M. Fajer, S.K. Das, L. Yu, S.B. Howell, D.A. Gough
University of California San Diego, US

Keywords: polymer, drug delivery, paclitaxel, RMSD clustering, multiscale modeling


This study focuses on predicting the shape and size of poly-γ-glutamyl-glutamate paclitaxel (PGG-PTX), a series of polymer-drug constructs with potential chemotherapeutic applications. Eighteen conformations were simulated by varying the PTX loading fraction (fPTX of 0.18, 0.24, and 0.37) and spatial PTX arrangement on the PGG polymer (‘clusters’, ‘ends,’ even’, ‘middle’, ‘random’, and ‘side’). Coarse-grained (CG) molecular dynamics (MD) simulations of PGG-PTX molecules were run for 4 μs. Root-mean-square deviation (RMSD) clustering was used to characterize the conformations. Most PGG-PTX molecules form filamentous geometries with the ‘even’ and ‘middle’ configurations being the least and most flexible, respectively. The PTX loading fraction of 0.24 is the least resistant to morphological changes. This study shows an example of coarse-grained modeling towards the characterization of molecular conformation of cancer therapeutics.
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