A Hands-On Collaboration-Ready Single- or Interdisciplinary Computational Exercise in Molecular Recognition and Drug Design

Abstract

Molecular docking plays an increasingly necessary role in interdisciplinary research, particularly in modern drug design. Pharmaceutical companies compose a trillion dollar per year industry and the public is generally unaware of how beneficial pharmaceutics come to be. Despite this increasing relevance in contemporary research, docking and, by extension, computational science, have been under-represented in undergraduate education in the chemical, biochemical, and biophysical sciences. We describe herein how a multidisciplinary approach is used to design novel inhibitors of the butyrylcholinesterase enzyme (BChE), an upregulated protein in patients suffering from Alzheimer’s disease. Students will then be able to compare their designed inhibitors to known BChE inhibitors via molecular docking using this easily adapted hands-on computational laboratory exercise or at-home activity that provides users with a module in which to learn the fundamentals of computer-aided drug design. While being well suited for upper-division courses in biology/biochemistry and physics/physical chemistry, the accessibility of this module allows for its incorporation into college curricula as early as second-term organic chemistry. Highly portable freeware makes this an ideal learning tool by which to infuse single- or multidisciplinary drug design reasoning into college level curricula at no cost to the student or instructor.