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- Title
On the Potential Role of the (Pseudo-) Jahn–Teller Effect in the Membrane Transport Processes: Enniatin B and Beauvericin.
- Authors
Štellerová, Dagmar; Lukeš, Vladimír; Breza, Martin
- Abstract
The molecular structure of mycotoxins enniatin B and beauvericin, which are used as ionophores, was studied using density functional theory in various symmetry groups and singly charged states. We have shown that the charge addition or removal causes significant structural changes. Unlike the neutral C3 molecules, the stability of the charged C1 structures was explained by the Jahn–Teller or Pseudo-Jahn–Teller effect. This finding agrees with the available experimental X-ray structures of their metal complexes where electron density transfer from the metal can be expected. Hence, the membrane permeability of metal sandwich-structure complexes possessing antimicrobial activities is modulated by the conformational changes.
- Subjects
JAHN-Teller effect; BIOLOGICAL transport; BEAUVERICIN; MOLECULAR structure; ELECTRON density
- Publication
Molecules, 2023, Vol 28, Issue 17, p6264
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules28176264