Abstract

MATUS, Myrna H.; ESCOBAR, Laura  and  GALVAN, Marcelo. Folded Conformations of Maitotoxin. J. Mex. Chem. Soc [online]. 2008, vol.52, n.1, pp.74-77. ISSN 1870-249X.

We used classical molecular mechanics and dynamics simulations to sample the conformational space of maitotoxin, the largest and most lethal natural product. Among the set of minima obtained, the five conformers with the lowest energies show folded structures with an intramolecular hole. We found the folding mainly due to hydrogen bonds that fasten the mobile zones of the molecule. The hole on each MTX conformer is big enough to interact with ions, such as Ca²⁺ or Na⁺, which could be involved in its toxic effects observed on all cell types.

Keywords : Maitotoxin; conformational analysis; hydrogen bonds.

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