Abstract
Poly(amido amine) (PAMAM) dendrimers have been considered as possible delivery systems for anticancer drugs. One potential advantage of these carriers would be their use in oral formulations, which will require absorption in the intestinal lumen. This may require the opening of tight junctions which may be enabled by reducing the Ca2+ concentration in the intestinal lumen, which has been shown as an absorption mechanism for EDTA (ethylenediaminetetraacetic acid). Using molecular dynamics simulations, we show that the G3.5 PAMAM dendrimers are able to chelate Ca2+ at similar proportions to EDTA, providing support to the hypothesis that oral formulations of PAMAM dendrimers could use this high chelating efficiency as a potential mechanism for permeating the tight junctions of the intestines if other formulation barriers could be overcome.
Highlights
Poly(amido amine) (PAMAM) dendrimers are complex molecules for which their biochemical activity in vivo is not fully understood
To ensure that the same concentration of Ca2+ ions was used for all the Molecular dynamics (MD) simulation studies in water, five Ca2+ ions were used in the EDTA and Ca2+ in water MD simulations, not all the Ca2+ ions can be in close proximity to the EDTA molecule, resulting in a larger average distance and standard deviation
The average distance of the Ca2+ ions to the surface of the G3.5 PAMAM dendrimer molecule, 4.13 Å, is much smaller than that observed with EDTA (10.34 Å) in water consistent with the fact that in this system all Ca2+ ions can be bound to the G3.5 PAMAM at the same time
Summary
Poly(amido amine) (PAMAM) dendrimers are complex molecules for which their biochemical activity in vivo is not fully understood. There is interest in understanding how these particles would be able to permeate the tight junctions of the intestinal lumen (Wang et al, 2010)
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