In Silico-Based Experiments on Mechanistic Interactions between Several Intestinal Permeation Enhancers with a Lipid Bilayer Model.

For the negatively charged fatty acids, we can see an increasing trend in the number of water molecules near the lipid tails with increasing PE chain length, that is, sodium laurate > sodium caprate > sodium caprylate.

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For the negatively charged PEs, we observed slightly decreasing POPC tail S CD - values with increasing concentration, indicating a concentration-dependent PE effect on bilayer fluidity. The fatty acids with negatively charged headgroups showed a trend according to their chain length, with longer chain fatty acids causing less disruption compared to shorter-chain fatty acids.

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