Static electric fields induce conformational changes in alpha conotoxin: A molecular dyanamics simulation study

Abstract

With new applications of static electrical and magnetic fields being developed in food processing industry and medical equipment, intensive research on biological and health effects of applied fields has been conducted. The effects of external static electric fields were studied computationally and experimentally. In this in silico study, we investigated the conformational changes in Conotoxin protein exposed to static electrical fields of different strengths (1e + 9, 0.000055 and 0.00123 V/m). α-Conotoxins are a family of Cys-enriched peptides found in several marine snails from the genus Conus. Many neurological diseases are being associated with functional changes within specific subclasses of nicotinic acetylcholine receptors. α-Conotoxins act as competitive antagonists of the nicotinic acetylcholine receptor and express significant pain killing effects. Molecular dynamics (MD) simulations were performed to investigate the effects of the static electric fields on the stability and conformation of α-Conotoxin (PDB ID 2efz.pdb). The root means square (RMS) deviations of C-alpha atoms, and radius of gyration was calculated to assess the stability of Conotoxin under the static fields of the selected strengths. In addition, we also used a radial distribution functions (RDFs) method to calculate interactions between protein and water molecules which aid to analysis of the conformational changes in Conotoxin under applied electric fields. The findings showed that electric field 0.000055 V/m (the lowest strength) produced no effect on Conotoxin's conformation. The electric field 0.00123 V/m induced only minor changes on its structure; while the strongest field of 1e + 9V/m produced the major structural disruptions in Conotoxin protein.