000			02247nam a22002057a 4500
005			20240117161842.0
008			240116b ||||| |||| 00| 0 eng d
022			_a0021-9584
100			_aFikes, Audrey G.
245			_aDesign and Implementation of an Accessible and Open-Sourced In Silico Drug Screening Activity for Cancer Drug Discovery _b(Journal Article)
260			_aWashington DC _b: American Chemical Society _c, 2023
300			_a4125–4130p.
440			_aJournal of Chemical Society _v, Volume 100: Number 10, October 2023
505			_a***______{For Hard Copy, Please visit Library.}________***
520			_aAbstract: The application of chemistry concepts in biological settings plays an important role in the interdisciplinary field of drug discovery and development. This is true for molecular docking, where an understanding of intermolecular forces and noncovalent interactions is useful for rational drug design and development. Here we report the design and use of a molecular docking activity for cancer drug discovery for users that requires minimal coding knowledge. Although used in a drug discovery context, this activity can be incorporated into a range of undergraduate/graduate chemistry and biochemistry courses either as a stand-alone activity or integrated into existing curricula. The activity uses AutoDock Vina, AutoDockTools, Strawberry Perl, and PyMOL, all of which are free, open-source software. The activity is used to carry out molecular docking of multiple ligands at once and predict the binding energy of hits identified from a high-throughput drug repurposing screen against a target enzyme overexpressed in human tumors. Students analyze their docking results to determine drugs that should go on to further in vitro testing based on the predicted noncovalent ligand–protein interactions. This activity serves as an introduction to molecular docking and as a review of intermolecular forces, highlighting their importance in biological fields.
650			_aBiochemistry| Chemoinformatics| Computer-Based Learning| Biotechnology| Drugs/Pharmaceuticals| Molecular Modeling
700			_aSrougi, Melissa C.
856			_uhttps://doi.org/10.1021/acs.jchemed.3c00307
942			_cPER
999			_c45366 _d45365