Affiliation:
1. Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava (STU), Radlinskeho 9, SK-81237 Bratislava, Slovakia
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.
Funder
Slovak Research and Development Agency
Scientific Grant Agency of the Ministry of Education, Science, Research, and Sport of the Slovak Republic VEGA
Operational Program Integrated Infrastructure for the project
European Regional Development Fund
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science
Cited by
1 articles.
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