Journal of the Mexican Chemical Society
versión impresa 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.
Palabras llave : Maitotoxin; conformational analysis; hydrogen bonds.