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Toxins 2016, 8(5), 129; doi:10.3390/toxins8050129

Docking Simulation of the Binding Interactions of Saxitoxin Analogs Produced by the Marine Dinoflagellate Gymnodinium catenatum to the Voltage-Gated Sodium Channel Nav1.4

1
Departamento de Plancton y Ecología Marina, Centro Interdisciplinario de Ciencias Marinas–Instituto Politécnico Nacional, La Paz, B. C. S. 23096, Mexico
2
Alfred-Wegener-Institut, Helmholtz Zentrum für Polar-und Meeresforschung, Bremerhaven 27570, Germany
3
Centro de Investigaciones Biológicas del Noroeste, La Paz, B.C.S. 23201, Mexico
4
Laboratorio de Modelado Molecular y Diseño de Fármacos, Escuela Superior de Medicina–Instituto Politécnico Nacional, Mexico City 11340, Mexico
*
Author to whom correspondence should be addressed.
Academic Editor: Luis M. Botana
Received: 12 March 2016 / Revised: 10 April 2016 / Accepted: 13 April 2016 / Published: 6 May 2016
(This article belongs to the Collection Marine and Freshwater Toxins)
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Abstract

Saxitoxin (STX) and its analogs are paralytic alkaloid neurotoxins that block the voltage-gated sodium channel pore (Nav), impeding passage of Na+ ions into the intracellular space, and thereby preventing the action potential in the peripheral nervous system and skeletal muscle. The marine dinoflagellate Gymnodinium catenatum produces an array of such toxins, including the recently discovered benzoyl analogs, for which the mammalian toxicities are essentially unknown. We subjected STX and its analogs to a theoretical docking simulation based upon two alternative tri-dimensional models of the Nav1.4 to find a relationship between the binding properties and the known mammalian toxicity of selected STX analogs. We inferred hypothetical toxicities for the benzoyl analogs from the modeled values. We demonstrate that these toxins exhibit different binding modes with similar free binding energies and that these alternative binding modes are equally probable. We propose that the principal binding that governs ligand recognition is mediated by electrostatic interactions. Our simulation constitutes the first in silico modeling study on benzoyl-type paralytic toxins and provides an approach towards a better understanding of the mode of action of STX and its analogs. View Full-Text
Keywords: voltage-gated sodium channel; benzoyl saxitoxin analogs; molecular docking; binding affinity voltage-gated sodium channel; benzoyl saxitoxin analogs; molecular docking; binding affinity
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Durán-Riveroll, L.M.; Cembella, A.D.; Band-Schmidt, C.J.; Bustillos-Guzmán, J.J.; Correa-Basurto, J. Docking Simulation of the Binding Interactions of Saxitoxin Analogs Produced by the Marine Dinoflagellate Gymnodinium catenatum to the Voltage-Gated Sodium Channel Nav1.4. Toxins 2016, 8, 129.

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