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Self-assembled anion channel formation by bis(1,3-propanediol)-linked meta -dipropynylbenzene-based small molecules.

Rashmi SharmaAmal VijaySandip ChattopadhayayArnab MukherjeePinaki Talukdar
Published in: Chemical communications (Cambridge, England) (2023)
Two self-assembled barrel-rosette ion channels have been developed using bis(1,3-propanediol)-linked m -dipropynylbenzene-based molecules. The system with an additional amide arm acted as a better channel compared to that having an ester arm. The amide-linked channel displayed substantial channel activity and excellent chloride selectivity in the lipid bilayer membranes. Molecular dynamics simulation studies confirmed efficient hydrogen-bonded self-assembly of the amide-linked bis(1,3-propanediol)-based molecules in the lipid bilayer membrane and the detection of chloride recognition in the cavity.
Keyphrases
  • ionic liquid
  • molecular dynamics simulations
  • molecular docking
  • fatty acid