Computer modelling of the 3-dimensional structures of the cyanobacterial hepatotoxins microcystin-LR and nodularin

A1 Journal article (refereed)

Internal Authors/Editors

Publication Details

List of Authors: Lanaras, Cook, Eriksson, Meriluoto, Hotokka
Publication year: 1991
Journal: Toxicon
Journal acronym: Toxicon
Volume number: 29
Issue number: 7
Start page: 901
End page: 906
ISSN: 0041-0101
eISSN: 1879-3150


The 3-dimensional structures of two cyanobacterial hepatotoxins microcystin-LR, a cyclic heptapeptide and nodularin, a cyclic pentapeptide, and the novel amino acid ADDA (3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoic acid) were constructed, and optimized using the CHEM-X molecular mechanics program. The peptide rings were planar and of rectangular shape. Optimized ADDA formed a U-shape and a difference in the orientation of ADDA with respect to the peptide ring of the two hepatotoxins was observed.

Last updated on 2020-04-07 at 06:57