Paralysis Mechanism of α-Conotoxin SI from Molecular Dynamics Simulations and Free Energy Calculations

摘要

Peptide toxins offer new avenues for development of novel drugs. α-Conotoxin SI, which binds to neuromuscular Nicotinic Acetylcholine Receptor, is such an analgesic drug candidate. Understanding the mechanism of action is crucial for improving the properties of drug candidates. Here, we use docking and molecular dynamics simulations to propose a model for binding of a-Conotoxin SI to Nicotinic Acetylcholine Receptor and discuss its paralysis effect.