Investigation of Binding Modes and Functional Surface of Scorpion Toxins ANEP to Sodium Channels 1.7.

ABSTRACT: The depressant β toxin anti-neuroexcitation peptide (ANEP) from the Chinese scorpion Buthus martensii Karsch has analgesic activity by interacting with receptor site 4 of the voltage-gated sodium channels (VGSCs). Here, with molecular dynamics simulations, we examined the binding modes between ANEP and the site 4 of mice sodium channel 1.7 (mNa_v1.7), a subtype of VGSCs related to peripheral pain. Homology modeling, molecular mechanics, and molecular dynamics in the biomembrane environment were adopted. The results suggested that ANEP bound to the resting site 4 mainly by amino acid residues in the β2-β3 loop and the 'NC' domains, and the activate site 4 mainly by amino acid residues in the hydrophobic domain of N-groove and residues in the 'pharmacophore'. Effects analysi

SUBMITTER: Song Y 

PROVIDER: S-EPMC5744107 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature