Design and Implementation of an Accessible and Open-Sourced In Silico Drug Screening Activity for Cancer Drug Discovery (Record no. 45366)
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| fixed length control field | 02247nam a22002057a 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20240117161842.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 240116b ||||| |||| 00| 0 eng d |
| 022 ## - INTERNATIONAL STANDARD SERIAL NUMBER | |
| ISSN | 0021-9584 |
| 100 ## - MAIN ENTRY--AUTHOR NAME | |
| Personal name | Fikes, Audrey G. |
| 245 ## - TITLE STATEMENT | |
| Title | Design and Implementation of an Accessible and Open-Sourced In Silico Drug Screening Activity for Cancer Drug Discovery |
| Remainder of title | (Journal Article) |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication | Washington DC |
| Name of publisher | : American Chemical Society |
| Year of publication | , 2023 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Number of Pages | 4125–4130p. |
| 440 ## - SERIES STATEMENT/ADDED ENTRY--TITLE | |
| Title | Journal of Chemical Society |
| Volume number/sequential designation | , Volume 100: Number 10, October 2023 |
| 505 ## - FORMATTED CONTENTS NOTE | |
| Formatted contents note | ***______{For Hard Copy, Please visit Library.}________***<br/><br/> |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | Abstract: 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 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Biochemistry| Chemoinformatics| Computer-Based Learning| Biotechnology| Drugs/Pharmaceuticals| Molecular Modeling |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Srougi, Melissa C. |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | https://doi.org/10.1021/acs.jchemed.3c00307 |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | Periodicals |
| Lost status | Damaged status | Home library | Current library | Date acquired | Koha item type |
|---|---|---|---|---|---|
| RIE BPL Library | RIE BPL Library | 17.01.2024 | Periodicals |