Folded Conformations of Maitotoxin
We used classical molecular mechanics and dynamicssimulations to sample the conformational space of maitotoxin, thelargest and most lethal natural product. Among the set of minimaobtained, the five conformers with the lowest energies show foldedstructures with an intramolecular hole. We found the fo...
| Authors: | , , |
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| Format: | article |
| Status: | Published version |
| Publication Date: | 2008 |
| Country: | México |
| Institution: | Universidad Autónoma Metropolitana |
| Repository: | Redalyc-UAM |
| OAI Identifier: | oai:redalyc.org:47552111 |
| Online Access: | https://www.redalyc.org/articulo.oa?id=47552111 |
| Access Level: | Open access |
| Keyword: | Química Maitotoxin hydrogen bonds conformational analysis |
| Summary: | We used classical molecular mechanics and dynamicssimulations to sample the conformational space of maitotoxin, thelargest and most lethal natural product. Among the set of minimaobtained, the five conformers with the lowest energies show foldedstructures with an intramolecular hole. We found the folding mainlydue to hydrogen bonds that fasten the mobile zones of the molecule.The hole on each MTX conformer is big enough to interact withions, such as Ca2+ or Na+, which could be involved in its toxic effectsobserved on all cell types. |
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