Homology Modeling, Molecular Dynamics Simulation and Protein-Protein Interaction Studies on Calcium Activated Potassium Channel Blocker, Tamulotoxin from Buthus tamulus

Tamulotoxin of Buthus tamulus (Indian red scorpion) produce venom which acts as an efficient blocker of calcium activated potassium channel. Tamulotoxin contain 36 amino acids and it belongs to a family of short neurotoxin.Since scorpion bite contains venom short neurotoxin, it causes major problem in public health which leads to death of many individuals in every year. In order to find a suitable antidote we need to understand the binding mechanism of toxin on calcium activated potassium channel by using the principles of structure based drug design. After analyzing the structural databases, we found that 3D structure of tamulotoxin had not been solved by experimental methods. Hence, we have predicted the structure using comparative modeling approach in Modeller program of Discovery studio 2.0 and validated using Verify-3D program. In order to obtain a structure with stable conformation, molecular dynamics simulation was performed for the modeled structure and the simulated model was allowed for protein-protein interaction with calcium activated potassium ion channel protein. This computational study reveals the mechanism of pore blockage activity of tamulotoxin on calcium activated potassium channel. In future, the identified binding pocket may serve as a target for designing a potential antitode.