TY - JOUR
T1 - Poly(Ethylene Glycol) in Drug Delivery, Why Does it Work, and Can We do Better? All Atom Molecular Dynamics Simulation Provides Some Answers
AU - Bunker, Alex
N1 - Conference code: 25
PY - 2012
Y1 - 2012
N2 - 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.
AB - 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.
KW - nanomedicine
KW - PEGylated liposomes
KW - PEGylation
KW - poly(ethylene glycol)
KW - rational drug design
KW - targeted drug delivery
UR - http://www.scopus.com/inward/record.url?scp=85013071209&partnerID=8YFLogxK
U2 - 10.1016/j.phpro.2012.05.004
DO - 10.1016/j.phpro.2012.05.004
M3 - Conference article
AN - SCOPUS:85013071209
SN - 1875-3884
VL - 34
SP - 24
EP - 33
JO - Physics Procedia
JF - Physics Procedia
T2 - Workshop on Computer Simulation Studies in Condensed Matter Physics
Y2 - 20 February 2012 through 24 February 2012
ER -