Abstract
We summarize our recent work, using all atom molecular dynamics simulation to study the role of poly(ethylene glycol) (PEG) in drug delivery. We have simulated the drug delivery liposome membrane, in both the Gel and Liquid crystalline states. The simulations of the PEGylated membrane have been carried out in the presence of a physiological concentration of NaCl, and two other salts encountered in physiological conditions, KCL and CaCl2. We also simulated targeting moieties on the PEGylated membrane, comparing the behavior of two targeting moieties. We also simulated PEG with three drug molecules for which it is used as a delivery aid: paclitaxel, piroxicam, and hematoporphyrin. We found that the specific properties of PEG, its solubility in both polar and non-polar solvents, and its acting as a polymer electrolyte, have a significant effect on its behavior when used in drug delivery.
| Original language | English |
|---|---|
| Pages (from-to) | 24-33 |
| Number of pages | 10 |
| Journal | Physics Procedia |
| Volume | 34 |
| DOIs | |
| Publication status | Published - 2012 |
| MoE publication type | A4 Article in a conference publication |
| Event | Workshop on Computer Simulation Studies in Condensed Matter Physics - Athens, United States Duration: 20 Feb 2012 → 24 Feb 2012 Conference number: 25 |
Keywords
- nanomedicine
- PEGylated liposomes
- PEGylation
- poly(ethylene glycol)
- rational drug design
- targeted drug delivery