The combination of computational drug designing and organic synthesis are  major tools in the early stage of the drug development process. Computational drug designing have been developed to predict the binding affinity of proposed ligands and the target enzyme prior to synthesis. There are some molecular modeling software programs available as freeware for educational purpose. These programs can be used to introduce computational drug designing process to our students, especially who are seeking for medical related jobs. This allows students to equip with well-rounded organic and biochemistry knowledge, which will be useful for their future professions. During this laboratory section, students carried out molecular modeling of a series of potential HIV-1 protease inhibitors and FDA approved HIV protease inhibitory drugs with HIV protease enzyme using AutoDock and Chimera free software programs. This laboratory section allows students to understand and visualize HIV protease protein structure in three dimensionally with ligand binding interactions.<br/>

Understanding HIV protease inhibitor activity through computational modeling: An experiment for use in undergraduate organic chemistry laboratory

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.