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Article Dans Une Revue Toxicon Année : 2014

Conformational flexibility of cyclic imine phycotoxins revealed by long-timescale molecular dynamics simulations

Résumé

Macrocyclic spiroimine phycotoxins constitute a growing class of structurally related marine neurotoxins contaminating shellfish (Molgó et al., 2014). Most of them are strong antagonists of nicotinic acetylcholine receptors (nAChRs), and a few ones showed moderate activities against muscarinic acetylcholine receptors (mAChRs). During recent years this field has witnessed important developments with regard to chemical synthesis, X-ray crystallography, electrophysiology, detection methods and molecular modelling. In this study, the conformational flexibility of representative cyclic imine phycotoxins (gymnodimines, spirolides, pinnatoxins, pteriatoxins, spiro-prorocentrimine and prorocentrolides) was evaluated using long-timescale all-atom molecular dynamics simulations in OPLS-AA force field.
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Dates et versions

hal-03161678 , version 1 (07-03-2021)

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Romulo Aráoz, Evelyne Benoit, Jordi Molgó, Bogdan Iorga. Conformational flexibility of cyclic imine phycotoxins revealed by long-timescale molecular dynamics simulations. Toxicon, 2014, 91, pp.179. ⟨10.1016/j.toxicon.2014.08.044⟩. ⟨hal-03161678⟩
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