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

dc.creatorLORENA MARIA DURAN RIVEROLL
dc.creatorAllan Cembella
dc.creatorCHRISTINE JOHANNA BAND SCHMIDT
dc.creatorJOSE JESUS BUSTILLOS GUZMAN
dc.creatorJOSE CORREA BASURTO
dc.date2016
dc.identifierhttp://cibnor.repositorioinstitucional.mx/jspui/handle/1001/749
dc.identifier.urihttp://dspace.cibnor.mx:8080/handle/123456789/1474
dc.description"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 there by 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."
dc.formatapplication/pdf
dc.languageeng
dc.publisherMultidisciplinary Digital Publishing Institute
dc.relationinfo:eu-repo/semantics/reference/ISSN/ISSN: 2072-6651
dc.relationinfo:eu-repo/semantics/reference/URL/URL: http://www.mdpi.com/journal/toxins
dc.relationinfo:eu-repo/semantics/reference/DOI/DOI:10.3390/toxins8050129
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/4.0
dc.sourceToxins
dc.subjectinfo:eu-repo/classification/AUTOR/voltage-gated sodium channel, benzoyl saxitoxin analogs, molecular docking, binding affinity
dc.subjectinfo:eu-repo/classification/cti/2
dc.subjectinfo:eu-repo/classification/cti/24
dc.subjectinfo:eu-repo/classification/cti/2417
dc.subjectinfo:eu-repo/classification/cti/241707
dc.titleDocking Simulation of the Binding Interactions of Saxitoxin Analogs Produced by the Marine Dinoflagellate Gymnodinium catenatum to the Voltage-Gated Sodium Channel Nav1.4
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion


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