Aggregation Properties of a Polymeric Anticancer Therapeutic: A Coarse-Grained Modeling Study

作者：Peng Lili X; Yu Lei; Howell Stephen B; Gough David A^*

来源：Journal of Chemical Information and Modeling, 2011, 51(12): 3030-3035.

DOI：10.1021/ci200214m

The effects of paclitaxel (PTX) loading fraction and spatial PTX arrangement on poly(gamma-glutamyl-glutamate) paclitaxel (PGG-PTX) aggregation were explored using coarse-grained molecular dynamics. Results show that the PTX loading fraction does not significantly impact aggregation, and the spatial FIX arrangement only affects aggregation at more concentrated PTX arrangements. Overall, the f(PTX) = 0.37 'ends' and f(PTX) = 0.18 'even' PGG-PTX systems exhibit the highest aggregation and the 'middle' and 'side' systems the lowest.

• 出版日期2011-12