“Molecular Modeling Studies towards the Resurrection of aged Acetylcholinesterase”
Organophosphorus (OP) compounds are a clear and present threat to military and civilian populations around the globe. These chemical weapons are so dangerous because they target the critical enzyme acetylcholinesterase (AChE), which is responsible for neuromuscular function. Recent events in the Syrian Civil War and civilian incidents in England and Southeast Asia have heightened awareness and the urgency to find a solution to remedy exposure. Recently, for the first time in over 60 years, efforts towards restoring activity of the affected AChE enzyme have proven successful. Through a collaborative approach featuring synthetic organic chemistry, biochemical screening, and molecular modeling studies, several promising small-molecule therapeutics have been identified. Contributions from the perspective of molecular modeling, including molecular docking and initial modeling of toxicological properties of proposed therapeutics, will be featured.
Dr. Ryan Yoder is an assistant professor in the Department of Chemistry and Biochemistry at The Ohio State University.