Determination of the μ-Conotoxin PIIIA Specificity Against Voltage-Gated Sodium Channels from Binding Energy Calculations.

ABSTRACT: Voltage-gated sodium (Na_V) channels generate and propagate action potentials in excitable cells, and several Na_V subtypes have become important targets for pain management. The μ-conotoxins inhibit subtypes of the Na_V with varied specificity but often lack of specificity to interested subtypes. Engineering the selectivity of the μ-conotoxins presents considerable complexity and challenge, as it involves the optimization of their binding affinities to multiple highly conserved Na_V subtypes. In this study, a model of Na_V1.4 bound with μ-conotoxin PIIIA complex was constructed using homology modeling, docking, molecular dynamic simulations and binding energy calculations. The accuracy of this model was confirmed based on the expe

SUBMITTER: Chen F 

PROVIDER: S-EPMC5983284 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature