title: Aggregation properties of a polymeric anticancer therapeutic: a coarse-grained modeling study.
abstract: The effects of paclitaxel (PTX) loading fraction and spatial PTX arrangement on poly(γ-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 PTX 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.
authors: Lili X
authors: LX
authors: Peng
authors: Lei
authors: L
authors: Yu
authors: Stephen B
authors: SB
authors: Howell
authors: David A
authors: DA
authors: Gough
mesh_terms: D000972:Antineoplastic Agents, Phytogenic / Q000008:administration & dosage* / Q000737:chemistry; D004337:Drug Carriers / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D017239:Paclitaxel / Q000008:administration & dosage* / Q000031:analogs & derivatives* / Q000737:chemistry; D011506:Proteins / Q000737:chemistry*
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D004337:Drug Carriers; D011506:Proteins; C548171:poly(gamma-glutamylglutamine)paclitaxel; D017239:Paclitaxel