In silico analysis of potential inhibitors of Ca(2+) activated K(+) channel blocker, Charybdotoxin-C from Leiurus quinquestriatus hebraeus through molecular docking and dynamics studies.

ABSTRACT:

Objective

Charybdotoxin-C (ChTx-C), from the scorpion Leiurus, quinquestriatus hebraeus blocks the calcium-activated potassium channels and causes hyper excitability of the nervous system. Detailed understanding the structure of ChTx-C, conformational stability, and intermolecular interactions are required to select the potential inhibitors of the toxin.

Materials and methods

The structure of ChTx-C was modeled using Modeller 9v7. The amino acid residues lining the binding site were predicted and used for toxin-ligand docking studies, further, selected toxin-inhibitor complexes were studied using molecular dynamics (MD) simulations.

Results

The predicted structure has 91.7% of amino acids in the core and allowed regions of Ramachandran plot. A total of 133 analog comp

SUBMITTER: Kumar RB 

PROVIDER: S-EPMC4450553 | biostudies-literature | 2015 May-Jun

REPOSITORIES: biostudies-literature