Molecular dynamics simulation of Chlorotoxin

Nature inspires us to address the most contemporary scientific challenges. Advances in the drug delivery system at the nano/micro-scale hold promise to treat some fatal diseases in the next few decades. Scientists have discovered that the biomolecule Chlorotoxin, a naturally occurring biomaterial, can target tumor cells in the human brain with great precision. The application of Chlorotoxin can assist future surgeons to avoid the risk of damaging healthy tissues in the human brain. Chlorotoxin purified from scorpion venom is essentially a peptide containing 36 amino acids and demonstrates high affinity particularly to glioma and neuroectodermal tumor. Knowledge of the molecular structure and stability is immensely useful to understand transport of Chlorotoxin in a blood saturated environment. Equilibrium molecular dynamics simulations are employed to examine the stability of Chlorotoxin at various temperatures and ion concentrations of the surrounding solvent environment. The analyses of the root mean square deviation, radial distribution function, and radius of gyration from the molecule’s atomic trajectories facilitate prediction of the structural stability of Chlorotoxin under different thermodynamic environments and the optimal temperature and ion concentration for its diffusion in blood.