Academic journal article American Journal of Pharmaceutical Education

Use of a Three-Dimensional Virtual Environment to Teach Drug-Receptor Interactions

Academic journal article American Journal of Pharmaceutical Education

Use of a Three-Dimensional Virtual Environment to Teach Drug-Receptor Interactions

Article excerpt


Students learning pharmacology and medicinal chemistry are usually required to understand the molecular basis of the interactions between drugs and their target(s) (eg, a receptor). This presents a teaching challenge because drugs and their targets usually adopt a specific 3-dimensional (3D) structure, which can be difficult to illustrate and explain in lecture sessions.

Computer software can be used to simulate chemical and pharmacological processes in 3D. The use of computer simulation to teach pharmacology has a long history. (1) Computer-aided simulations are at least as effective in teaching concepts in quantitative pharmacological as laboratory-based experimentation, (2) suggesting that molecular modelling may also be useful for teaching drug-receptor interactions.

Although individual researchers may have access to software and hardware that allows individuals to visualize drugs and proteins in 3 dimensions, in our experience, this technology is not widely used in undergraduate teaching with a large cohort of students. Instead, 2-dimensional (2D) representations of drug-protein interactions are more commonly used for teaching as these can easily be viewed by large groups of students. One exception to this is the use of 3D images embedded in portable document files (PDFs). (3) Although elegant, this approach has only been used so far to illustrate small organic molecules rather than large proteins. There are also several software solutions (eg, Jmol (4)) that allow the visualization and manipulation of 3D molecules, but the images are usually 3D representations presented on a 2D computer screen.

The Keele Active Virtual Environment (KAVE) created at Keele University in the United Kingdom provides hardware and software that allow students to view molecular structure in an interactive 3D rather than a 2D environment. While visually impressive, whether this 3D technology could actually improve students' understanding of drug-receptor interactions was not known. A review of the literature found no robust data supporting the pedagogical effectiveness of using 3D technology, (5) making an assessment of this technology desirable. This study evaluated students at Keele University School of Pharmacy to determine whether viewing the drug targets in 3D rather than 2D improved their understanding and provided them with skills that could be applied when studying other molecules.


The intended learning outcome of the teaching session was to increase students' ability to explain the molecular basis of the interaction between drugs and their targets, as well as mechanisms by which proteins carry out their biological function. The specific learning outcomes were for students to be able: (1) to explain the molecular basis of agonism, partial agonism, and antagonism at the beta adrenoceptor; (2) to describe the architecture and function of the nicotinic acetylcholine receptor, including how agonists binding leads to opening of the channel and the basis of cation selectivity; (3) to describe the structure of [Na.sup.+]-[K.sup.+]ATPase, how it binds [K.sup.+] and ouabain (an analogue of digoxin), and how these interactions explain the need to consider a digoxin dose adjustment in hypokalaemic patients. These were chosen because they represent 3 distinct classes of protein molecule that are pharmacologically important. Teaching presentations werepreparedusing structures 2Y03, 2Y04, 2VT4 ([beta] adrenoceptor), 2ZXE, 2A3Y, 3N23 ([Na.sup.+]-[K.sup.+] ATPase), and 2BG9 (nicotinic acetylcholine receptor), downloaded from the Protein Data Bank. (6)

Participants were students enrolled in the second year of a 4-year nationally accredited master of pharmacy program in the United Kingdom. The students were randomly assigned to 1 of 2 groups and shown similar presentations to ensure learning outcomes were met. In both cases, the structures were presented using the molecular visualization software PyMol. …

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