Poly(Ethylene Glycol) in Drug Delivery, Why Does it Work, and Can We do Better? All Atom Molecular Dynamics Simulation Provides Some Answers

Alex Bunker*

*Corresponding author for this work

    Research output: Contribution to journalConference articleScientificpeer-review

    51 Citations (Scopus)

    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 languageEnglish
    Pages (from-to)24-33
    Number of pages10
    JournalPhysics Procedia
    Volume34
    DOIs
    Publication statusPublished - 2012
    MoE publication typeA4 Article in a conference publication
    EventWorkshop on Computer Simulation Studies in Condensed Matter Physics - Athens, United States
    Duration: 20 Feb 201224 Feb 2012
    Conference number: 25

    Keywords

    • nanomedicine
    • PEGylated liposomes
    • PEGylation
    • poly(ethylene glycol)
    • rational drug design
    • targeted drug delivery

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