Perturbation of Lipid Bilayers by Biomimetic Photoswitches Based on Cyclocurcumin

The use of photoswitches which may be activated by suitable electromagnetic radiation is an attractive alternative to conventional photodynamic therapy. Here, we report all-atom molecular dynamics simulation of a biomimetic photoswitch derived from cyclocurcumin and experiencing E/Z photoisomerizati...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2023-01, Vol.63 (1), p.299-307
Main Authors: Delova, Anastasiia, Losantos, Raúl, Pecourneau, Jérémy, Bernhard, Yann, Mourer, Maxime, Pasc, Andreea, Monari, Antonio
Format: Article
Language:English
Subjects:
Biomimetics
Cell Membrane
Cell membranes
Chemical Sciences
Computational Biochemistry
Electromagnetic radiation
Isomers
Lipid Bilayers - chemistry
Lipids
Molecular dynamics
Molecular Dynamics Simulation
Perturbation
Photodynamic therapy
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Summary:The use of photoswitches which may be activated by suitable electromagnetic radiation is an attractive alternative to conventional photodynamic therapy. Here, we report all-atom molecular dynamics simulation of a biomimetic photoswitch derived from cyclocurcumin and experiencing E/Z photoisomerization. In particular, we show that the two isomers interact persistently with a lipid bilayer modeling a cellular membrane. Furthermore, the interaction with the membrane is strongly dependent on the concentration, and a transition between ordered and disordered arrangements of the photoswitches is observed. We also confirm that the structural parameters of the bilayer are differently affected by the two isomers and hence can be modulated through photoswitching, offering interesting perspectives for future applications.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.2c01152