Molecular Dynamics Simulation of Acetylcholinesterase in the Presence of Gold Nanoparticles

The particular properties of nanoparticles and their interactions with biomolecules have attracted the attention of many scientists. Nanoparticles may affect the structure and function of biomolecules within the body. Proteins can easily attach to the surface of gold nanoparticles and form a protein corona around the nanoparticles. The formation of corona can affect the conformation of absorbed proteins and disrupt their physiological function. Therefore, understanding the interactions of gold nanoparticles and proteins can be considered as a starting point for studying the biological effects of nanoparticles. Considering the broad applications of gold nanoparticles and also the crucial role of acetylcholinesterase in the nervous system, this research used molecular dynamics simulations to study the effects of the gold nanoparticles on the structure of acetylcholinesterase. The results of RMSD, DSSP, and the radius of gyration indicate that the structure of AChE is stable in the presence of gold nanoparticles. Also, the results showed that gold nanoparticles do not cause any significant conformational changes in the protein structure.