Utilizing HIV-1 Protease Inhibitor Drugs to Teach Drug Discovery and Molecular Modelling in the Organic Chemistry Lab

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 24 (2019) pp 102-106

Utilizing HIV-1 Protease Inhibitor Drugs to Teach Drug Discovery and Molecular Modelling in the Organic Chemistry Lab

Monica. B. Pan, Macy L. Osborne, Autumn L. Maczko, Leslie A. Hiatt, Anuradha Liyana Pathiranage*

Department of Chemistry, Austin Peay State University, Clarksville, Tennessee 37044, pathiranagea@apsu.edu
Received May 15, 2019. Accepted July 5, 2019.

Published: 30 August 2019

Abstract. Computational drug designing plays a vital role in the drug discovery and development process. Freeware computational programs can be used to equip organic students with the well-rounded training they need to be competitive in medicine related fields. A laboratory experiment was designed and utilized in organic chemistry laboratories to teach students to apply their knowledge of hydrogen bonding to enzyme-substrate interactions. Students were either in an Organic Chemistry I lab or an Introductory Organic lab for agriculture and allied health students. The relationship between FDA approved and potential HIV-1 protease drug inhibitors with the HIV-1 protease were analyzed using the free software programs AutoDock Vina and Chimera. The students analyzed both score functions and binding interactions to determine the best fitting compound for HIV-1 protease inhibition. Quiz and survey data demonstrated an increase understanding of the 3D structure of the protease, especially the active site. Overall, students reported improvements in understanding and confidence, especially with using computer based molecular software. Visualizing HIV-1 protease protein structure in three dimensions with a drug occupying the binding site promotes student understanding of ligand binding interactions, hydrogen bonding, and the drug discovery process.

Key Words: Laboratories and Demonstrations; Organic Chemistry; Computer-Based Learning; Applications of Chemistry; Drugs/ Pharmaceuticals; Hydrogen Bonding; Molecular Modeling; HIV-1 protease; Chimera; AutoDock Vina

(*) Corresponding author. (E-mail: pathiranagea@apsu.edu )

Article in PDF format (1090 KB) HTML format

Supporting Materials:

The following files are available as supplemental information: Student Handout,Pre/Post-Lab Quiz, Post-Lab Survey, Example Student Lab Report. (1150 KB)