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ERIC Number: EJ918274
Record Type: Journal
Publication Date: 2010-Jun
Pages: 3
Abstractor: As Provided
Reference Count: 23
ISSN: ISSN-0021-9584
Using the [beta][subscript 2]-Adrenoceptor for Structure-Based Drug Design
Manallack, David T.; Chalmers, David K.; Yuriev, Elizabeth
Journal of Chemical Education, v87 n6 p625-627 Jun 2010
The topics of molecular modeling and drug design are studied in a medicinal chemistry course. The recently reported structures of several G protein-coupled receptors (GPCR) with bound ligands have been used to develop a simple computer-based experiment employing molecular-modeling software. Knowledge of the specific interactions between a ligand (e.g., a drug) and the receptor allows an analysis of these contacts and enables the design of new ligands. We report a procedure to perform a thorough analysis of the binding site of the [beta][subscript 2]-adrenoceptor and identify the key interactions with the bound drug, carazolol. Armed with this information and a general knowledge of chemical functional groups, undergraduate students are able to suggest simple modifications to incorporate additional groups in the drug to better interact with the receptor. This computer-based experiment would also be appropriate for an organic or biochemistry course. (Contains 3 figures.)
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A