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Investigating partitioning of free versus macrocycle bound guest into a model POPC lipid bilayer.

Harshita KumariAndrew EisenhartJinnipha PajoubpongFrank HeinrichThomas L Beck
Published in: RSC advances (2020)
We report on the permeation of free and macrocycle-bound avobenzone across a POPC lipid bilayer through combined neutron reflectometry experiments and molecular dynamics simulations. Results indicate that the p -phosphonated calix[8]arene macrocycle limits the avobenzone penetration into the upper leaflet of the membrane. Hence, it could serve as a useful vehicle for safer formulations.
Keyphrases
  • molecular dynamics simulations
  • molecular docking
  • fatty acid
  • mitral valve
  • water soluble
  • aortic valve
  • left ventricular