Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 323, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2020.114598
Keywords
Saponin; Lipid monolayers; Digitonin-cholesterol interaction; Langmuir films; Molecular Dynamics
Funding
- HPC Infrastructure for Grand Challenges of Science and Engineering project
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This study investigated the interactions of digitonin with cholesterol and diosgenin at the molecular level, revealing complex mechanisms involved. The results provide theoretical support for the potential membrane-associated applications of digitonin in the future.
Molecular insight into the digitonin-sterol interaction is essential for potential membrane-associated digitonin applications, including cancer treatment, membrane lysis and membrane transport. Here, interactions of digitonin with monolayers of cholesterol and diosgenin were investigated with the use of Langmuir monolayer techniques, classical dynamics simulation and quantum chemistry methods. The results obtained show that digitonin penetrates and effectively incorporates into sterol monolayers, changing the fluidity of monolayers and lipid arrangement. Both cholesterol and diosgenin form stable complexes with digitonin molecules. Almost all identified complexes were formed via hydrogen bonds between lipid headgroup oxygen atoms and headgroup hydroxyl groups of digitonin. The calculated stabilization energies were greater for diosgenin/digitonin complexes, which was attributed to electrostatic interactions between polar atoms in the hydrophobic parts of both molecules. (C) 2020 Elsevier B.V. All rights reserved.
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